We perform benchmark calculations of the p-wave resonances in the exponentially cosine screened Coulomb potential using the uniform complex-scaling generalized pseudo-spectral method.The present results show significa...We perform benchmark calculations of the p-wave resonances in the exponentially cosine screened Coulomb potential using the uniform complex-scaling generalized pseudo-spectral method.The present results show significant improvement in calculation accuracy compared to previous predictions and correct the misidentification of resonance electron configuration in previous works.It is found that the resonance states approximately follow an n^(2)-scaling law which is similar to the bound counterparts.The birth of a new resonance would distort the trajectory of an adjacent higher-lying resonance.展开更多
The elastic scattering properties for collisions between two ^7Li atoms are investigated in the cold and ultracold regimes separately. Based on recent theoretical and experimental results, we present the improved hybr...The elastic scattering properties for collisions between two ^7Li atoms are investigated in the cold and ultracold regimes separately. Based on recent theoretical and experimental results, we present the improved hybrid potentials for the singlet X^1 ∑g^＋ and triplet a^3 ∑u^＋ ground states of the Li2, Our calculated values for the scattering lengths α and the effective ranges re are compared with previous ones, and found them to be in good agreement. The scattering lengths are 34.6α0 for the singlet state and -27.6α0 for the triplet state. Shape resonances occur in the collisions at low energies. We also calculate the total cross sections and the energy positions of shape resonances for both X^1 ∑g^＋ and a^3 ∑u^＋ states.展开更多
This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD（T）/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters （D...This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD（T）/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters （De, Re, ωe, ωeχe, αe and Be） and their values are of 3.578eV, 0.10368nm, 3286.833cm^-1, 78.433cm^-1, 0.6469cm^-1 and 16.6735cm^-1 respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when J=0 by solving the radial Schrodinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms （hydrogen and nitrogen） at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10^-6a.u. The pronounced shape resonance is found at energy of 6.1 × 10^-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.展开更多
This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with...This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH（X^2∏） potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.展开更多
Interaction potentials for LiCI（X^1∑＋） are constructed by the highly accurate valence internally contracted multireference configuration interaction in combination with a number of large correlation-consistent bas...Interaction potentials for LiCI（X^1∑＋） are constructed by the highly accurate valence internally contracted multireference configuration interaction in combination with a number of large correlation-consistent basis sets, which are used to determine the spectroscopic parameters （D0, De, Re, ωe, ωeχe, Be and αe）. The potentials obtained at the basis sets, i.e., aug-cc-pV5Z-JKFI for Cl and cc-pV5Z for Li, are selected to study the elastic collision properties of Li and Cl atoms at the impact energies from 1.0 ×10^-12 to 1.0× 10-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and their shapes are mainly dominated by the s-partial wave at very low impact energies. Only one shape resonance can be found in the total elastic cross sections over the present collision energy regime, which is rather strong and obviously broadened by the overlap contributions of the abundant resonances coming from various partial waves. Abundant resonances exist for the elastic partial-wave cross sections until l= 22 partial waves. The vibrational manifolds of the LiCI（X^1∑＋） molecule, which are predicted at the present level of theory and the basis sets cc-pV5Z for Li and the aug-cc-pV5Z-JKFI for Cl, should achieve much high accuracy due to the employment of the large correlation-consistent basis sets.展开更多
In this paper a systematic ferromagnetic resonance study shows that an in-plane magnetic anisotropy in the patterned micron octagon permalloy （Ni80Fe20） elements is mainly determined by the element geometry. The eas...In this paper a systematic ferromagnetic resonance study shows that an in-plane magnetic anisotropy in the patterned micron octagon permalloy （Ni80Fe20） elements is mainly determined by the element geometry. The easy-axis is along the edge of the elements, and the hard-axis is along the diagonal. The shape anisotropy of the octagon elements is determined by square and equilateral octagon, and the theoretical calculation was studied on the shape anisotropy. The shape anisotropy of rectangular was calculated by using the same theory.展开更多
The elastic scattering properties for collisions between cold and ultracold 39K atoms in a triplet state are investigated. Based on the recent theoretical and experimental results, the improved hybrid potential is pre...The elastic scattering properties for collisions between cold and ultracold 39K atoms in a triplet state are investigated. Based on the recent theoretical and experimental results, the improved hybrid potential is presented for a triplet α3∑u^＋ ground state of K2. Our calculated value of the s-wave scattering length a by using the Numerov method for the triplet state is 79.578α0 and found to be in good agreement with the previous ones. The numbers of bound states are supported by the molecular potential. Pronounced shape resonances appear for the l = 3 partial waves for the α3∑u^＋ state. Furthermore, the s-wave scattering cross section, the total cross section and energy positions of shape resonances for the α3∑u^＋ state are calculated.展开更多
An interaction potential for an N2（X^1∑g^＋） molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z...An interaction potential for an N2（X^1∑g^＋） molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z, in the valence range. The potential is used to investigate the elastic scattering of two N atoms at energies from 1.0×10^-11 to 1.0 × 10^-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and the shape of total elastic cross section curve is mainly dominated by the s-partial wave at very low collision energies. Three shape resonances are found in the total elastic cross sections. Concretely, the first one is very sharp and strong. It results from the g-partial-wave contribution and the resonant energy is 3.645 × 10^-6 a.u. The second one is contributed by the h-partial wave and the resonant energy is 1.752 × 10^-5 a.u. This resonance is broadened by those from the d- and f-partial waves. The third one comes from the l = 6 partial wave contribution and the resonant energy is 3.522 × 10^-5 a.u. This resonance is broadened by those from the g- and h-partial waves. The N2（X1∑g＋） molecular parameters, which are determined at the current theoretical level, achieve very high accuracy due to the employment of the largest correlation-consistent basis set in the valence range.展开更多
Most of the research work on bearing-rotor systems usually simplifies the supporting bearing as a spring or damp system, and ignores that the resonance responses involve obvious differences when the same rotor system ...Most of the research work on bearing-rotor systems usually simplifies the supporting bearing as a spring or damp system, and ignores that the resonance responses involve obvious differences when the same rotor system is supported by varying types of bearings. Aiming at the resonance responses of coast down running tests of the rotor system, we employed two different bearings in experiments: One is the fluid film journal bearing, and the other is the rolling element bearing. The experimental results obtained with the above bearings are compared. The resonance test Bode plots and orbit shapes of the rotor shaft are established. Also, summarized under resonance are the dynamic characteristics and regularities of the two types of bearing-rotor systems. The natural frequency and resonance mode of the same rotor system will change thoroughly with the type of supporting bearings. The results are helpful for system modeling, security running, dynamic design, the study of dynamic characteristics, and the fault diagnose of bearing-rotor systems.展开更多
CoNiFe patterned films with rectangular elements, all 600-nm wide but of different lengths, were fabricated and inves- tigated by ferromagnetic resonance experiment and micromagnetic simulation. An in-plane magnetic u...CoNiFe patterned films with rectangular elements, all 600-nm wide but of different lengths, were fabricated and inves- tigated by ferromagnetic resonance experiment and micromagnetic simulation. An in-plane magnetic uniaxial anisotropy was exhibited, and its value increases with the increase of the aspect ratio of the elements, which was fitted by the model, including a quasi-ellipsoid demagnetizing field and a non-uniform demagnetizing field. The relative importance of the non- uniform demagnetizing field decreased from 0.26 to 0.16 with the increase of the length-width aspect ratio of the patterned element from 1.5 to 10. The demagnetizing factors in the three principal axes were determined from the experimental data of ferromagnetic resonance, which agreed reasonably well with the values calculated by micromagnetic simulation. The calculation also indicated that the interaction between elements could be neglected when the edge-to-edge spacing between neighboring elements was larger than 3 μm in our patterned films.展开更多
Interaction potential of the SiD（χ^2П） radical is constructed by using the CCSD（T） theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the wl...Interaction potential of the SiD（χ^2П） radical is constructed by using the CCSD（T） theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the wlence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present Do, De, Re, ωe, αe and Be values are of 3.0956 eV, 3.1863 eV, 0.15223 nm, 1472.894 cm^-1, 0.07799 cm^-1 and 3.8717 cm^-1, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when J = 0 by solving the radial Schroedinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0× 10^-11-1.0×10^-3 a.u. when the two atoms approach each other along the SiD（χ^2П） potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73×10^-5, 4.0×10^-5, 6.45×10^-5 and 5.5×10^-4 a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. The results show that the shape of the total elastic cross sections is mainly dominated by the s partial wave at very low temperatures. Because of the weakness of the shape resonances coming from the higher partial waves, most of them are passed into oblivion by the strong s partial-wave elastic cross sections.展开更多
Shape resonances of electron-molecule system formed in the low-energy electron attachment to four low-lying conformers of serine （serine 1, serine 2, serine 3, and serine 4） in gas phase are investigated using the q...Shape resonances of electron-molecule system formed in the low-energy electron attachment to four low-lying conformers of serine （serine 1, serine 2, serine 3, and serine 4） in gas phase are investigated using the quantum scattering method with the non-empirical model potentials in single-center expansion. In the attachment energy range of 0-10 eV, three shape resonances for serine 1, serine 2, and serine 4 and four shape resonances for serine 3 are predicted. The one-dimensional potential energy curves of the temporary negative ions of electron-serine are calculated to explore the correlations between the shape resonance and the bond cleavage. The bond-cleavage selectivity of the different resonant states for a certain conformer is demonstrated, and the recent experimental results about the dissociative electron attachment to serine are interpreted on the basis of present calculations.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.12174147)the Chinese Scholarship Council(Grant Nos.202108210152 and 202006175016).
文摘We perform benchmark calculations of the p-wave resonances in the exponentially cosine screened Coulomb potential using the uniform complex-scaling generalized pseudo-spectral method.The present results show significant improvement in calculation accuracy compared to previous predictions and correct the misidentification of resonance electron configuration in previous works.It is found that the resonance states approximately follow an n^(2)-scaling law which is similar to the bound counterparts.The birth of a new resonance would distort the trajectory of an adjacent higher-lying resonance.
基金Project supported by the National Natural Science Foundation of China （Grant No 10174019）.
文摘The elastic scattering properties for collisions between two ^7Li atoms are investigated in the cold and ultracold regimes separately. Based on recent theoretical and experimental results, we present the improved hybrid potentials for the singlet X^1 ∑g^＋ and triplet a^3 ∑u^＋ ground states of the Li2, Our calculated values for the scattering lengths α and the effective ranges re are compared with previous ones, and found them to be in good agreement. The scattering lengths are 34.6α0 for the singlet state and -27.6α0 for the triplet state. Shape resonances occur in the collisions at low energies. We also calculate the total cross sections and the energy positions of shape resonances for both X^1 ∑g^＋ and a^3 ∑u^＋ states.
基金Project supported by the National Natural Science Foundation of China (Grant No 10574039)Science and Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008)the Natural Science Foundation of Education Bureau of Henan Province, China (Grant No 2007140015)
文摘This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD（T）/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters （De, Re, ωe, ωeχe, αe and Be） and their values are of 3.578eV, 0.10368nm, 3286.833cm^-1, 78.433cm^-1, 0.6469cm^-1 and 16.6735cm^-1 respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when J=0 by solving the radial Schrodinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms （hydrogen and nitrogen） at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10^-6a.u. The pronounced shape resonance is found at energy of 6.1 × 10^-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039)the Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT0 08)
文摘This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH（X^2∏） potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 60777012 and 10874064)the Program for Science and Technology Innovation Talents in Universities of Henan Province,China (Grant No. 2008HASTIT008)
文摘Interaction potentials for LiCI（X^1∑＋） are constructed by the highly accurate valence internally contracted multireference configuration interaction in combination with a number of large correlation-consistent basis sets, which are used to determine the spectroscopic parameters （D0, De, Re, ωe, ωeχe, Be and αe）. The potentials obtained at the basis sets, i.e., aug-cc-pV5Z-JKFI for Cl and cc-pV5Z for Li, are selected to study the elastic collision properties of Li and Cl atoms at the impact energies from 1.0 ×10^-12 to 1.0× 10-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and their shapes are mainly dominated by the s-partial wave at very low impact energies. Only one shape resonance can be found in the total elastic cross sections over the present collision energy regime, which is rather strong and obviously broadened by the overlap contributions of the abundant resonances coming from various partial waves. Abundant resonances exist for the elastic partial-wave cross sections until l= 22 partial waves. The vibrational manifolds of the LiCI（X^1∑＋） molecule, which are predicted at the present level of theory and the basis sets cc-pV5Z for Li and the aug-cc-pV5Z-JKFI for Cl, should achieve much high accuracy due to the employment of the large correlation-consistent basis sets.
基金Project supported by the National Natural Science Foundation of China （Grant No 50171020） and the Foundation for youth of Liaocheng University （Grant No X051050）.
文摘In this paper a systematic ferromagnetic resonance study shows that an in-plane magnetic anisotropy in the patterned micron octagon permalloy （Ni80Fe20） elements is mainly determined by the element geometry. The easy-axis is along the edge of the elements, and the hard-axis is along the diagonal. The shape anisotropy of the octagon elements is determined by square and equilateral octagon, and the theoretical calculation was studied on the shape anisotropy. The shape anisotropy of rectangular was calculated by using the same theory.
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039） and the Science Foundation for Young Scientists of Henan Normal University, China （Grant No 2005004）.
文摘The elastic scattering properties for collisions between cold and ultracold 39K atoms in a triplet state are investigated. Based on the recent theoretical and experimental results, the improved hybrid potential is presented for a triplet α3∑u^＋ ground state of K2. Our calculated value of the s-wave scattering length a by using the Numerov method for the triplet state is 79.578α0 and found to be in good agreement with the previous ones. The numbers of bound states are supported by the molecular potential. Pronounced shape resonances appear for the l = 3 partial waves for the α3∑u^＋ state. Furthermore, the s-wave scattering cross section, the total cross section and energy positions of shape resonances for the α3∑u^＋ state are calculated.
基金Project supported by the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2008HASTIT008)the National Natural Science Foundation of China (Grant Nos. 60777012 and 10874064)
文摘An interaction potential for an N2（X^1∑g^＋） molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z, in the valence range. The potential is used to investigate the elastic scattering of two N atoms at energies from 1.0×10^-11 to 1.0 × 10^-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and the shape of total elastic cross section curve is mainly dominated by the s-partial wave at very low collision energies. Three shape resonances are found in the total elastic cross sections. Concretely, the first one is very sharp and strong. It results from the g-partial-wave contribution and the resonant energy is 3.645 × 10^-6 a.u. The second one is contributed by the h-partial wave and the resonant energy is 1.752 × 10^-5 a.u. This resonance is broadened by those from the d- and f-partial waves. The third one comes from the l = 6 partial wave contribution and the resonant energy is 3.522 × 10^-5 a.u. This resonance is broadened by those from the g- and h-partial waves. The N2（X1∑g＋） molecular parameters, which are determined at the current theoretical level, achieve very high accuracy due to the employment of the largest correlation-consistent basis set in the valence range.
基金Supported by National Natural Science Foundation of China (50675066)Key Project of Hunan Provincial Science and Technology Research (05FJ2001)China Post-doctorate Science Foundation (2005038006)
文摘Most of the research work on bearing-rotor systems usually simplifies the supporting bearing as a spring or damp system, and ignores that the resonance responses involve obvious differences when the same rotor system is supported by varying types of bearings. Aiming at the resonance responses of coast down running tests of the rotor system, we employed two different bearings in experiments: One is the fluid film journal bearing, and the other is the rolling element bearing. The experimental results obtained with the above bearings are compared. The resonance test Bode plots and orbit shapes of the rotor shaft are established. Also, summarized under resonance are the dynamic characteristics and regularities of the two types of bearing-rotor systems. The natural frequency and resonance mode of the same rotor system will change thoroughly with the type of supporting bearings. The results are helpful for system modeling, security running, dynamic design, the study of dynamic characteristics, and the fault diagnose of bearing-rotor systems.
基金Project supported by the Postgraduates Innovation Program of Jiangsu Province, China (Grant No. CXZZ12-0086)the National Natural Science Foundation of China (Grant No. 11074034)+1 种基金the National Basic Research Program of China (Grant No. 2010CB923404)the National Laboratory of Solid State Microstructures at Nanjing University and Southeast University, China
文摘CoNiFe patterned films with rectangular elements, all 600-nm wide but of different lengths, were fabricated and inves- tigated by ferromagnetic resonance experiment and micromagnetic simulation. An in-plane magnetic uniaxial anisotropy was exhibited, and its value increases with the increase of the aspect ratio of the elements, which was fitted by the model, including a quasi-ellipsoid demagnetizing field and a non-uniform demagnetizing field. The relative importance of the non- uniform demagnetizing field decreased from 0.26 to 0.16 with the increase of the length-width aspect ratio of the patterned element from 1.5 to 10. The demagnetizing factors in the three principal axes were determined from the experimental data of ferromagnetic resonance, which agreed reasonably well with the values calculated by micromagnetic simulation. The calculation also indicated that the interaction between elements could be neglected when the edge-to-edge spacing between neighboring elements was larger than 3 μm in our patterned films.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 60777012 and 10574039)the Programfor Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No 2008HASTIT008)
文摘Interaction potential of the SiD（χ^2П） radical is constructed by using the CCSD（T） theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the wlence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present Do, De, Re, ωe, αe and Be values are of 3.0956 eV, 3.1863 eV, 0.15223 nm, 1472.894 cm^-1, 0.07799 cm^-1 and 3.8717 cm^-1, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when J = 0 by solving the radial Schroedinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0× 10^-11-1.0×10^-3 a.u. when the two atoms approach each other along the SiD（χ^2П） potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73×10^-5, 4.0×10^-5, 6.45×10^-5 and 5.5×10^-4 a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. The results show that the shape of the total elastic cross sections is mainly dominated by the s partial wave at very low temperatures. Because of the weakness of the shape resonances coming from the higher partial waves, most of them are passed into oblivion by the strong s partial-wave elastic cross sections.
基金This work is supported by the National Natural Science Foundation of China （No.21303212 and No.21573209）, the Ministry of Science and Technology of China （No.2013CB834602）.
文摘Shape resonances of electron-molecule system formed in the low-energy electron attachment to four low-lying conformers of serine （serine 1, serine 2, serine 3, and serine 4） in gas phase are investigated using the quantum scattering method with the non-empirical model potentials in single-center expansion. In the attachment energy range of 0-10 eV, three shape resonances for serine 1, serine 2, and serine 4 and four shape resonances for serine 3 are predicted. The one-dimensional potential energy curves of the temporary negative ions of electron-serine are calculated to explore the correlations between the shape resonance and the bond cleavage. The bond-cleavage selectivity of the different resonant states for a certain conformer is demonstrated, and the recent experimental results about the dissociative electron attachment to serine are interpreted on the basis of present calculations.
