A two-center correlated orbital approach was used to calculate the electronic ground state energy for the HeH+ molecular ion. The wavefunctions were constructed from the exact solution of the Schrdinger equation for...A two-center correlated orbital approach was used to calculate the electronic ground state energy for the HeH+ molecular ion. The wavefunctions were constructed from the exact solution of the Schrdinger equation for the HeH++ problem in prolate-spheroidal coordinates taken together with a Hylleraas type correlation factor. With a simple single term wavefunction,we obtained ground state energy of -2.95308691 hartree without any variational parameters in the calculation. When a two-configuration-state wavefunction was used and effective charges were allowed to be adjusted,we found an energy of -2.97384868 hartree,which is to be compared with -2.97869074 hartree obtained by an 83 term configuration interaction wavefunction or -2.97364338 hartree by an ab initio calculation (at the MP4(SDQ)/6-311++G(3df,3dp) level) using the well-known "canned" code.展开更多
The electron capture processes in collisions of Li3+ion with Li(1s22s)and Li(1s22p0,1)are investigated by using the two-center atomic orbital close-coupling method in the energy range from 0.1 keV/u to 300 keV/u.The i...The electron capture processes in collisions of Li3+ion with Li(1s22s)and Li(1s22p0,1)are investigated by using the two-center atomic orbital close-coupling method in the energy range from 0.1 keV/u to 300 keV/u.The interaction of the active electrons with the target ion is represented by a model potential.The present results for the Li3+–Li(1s22s)system are compared with the available theoretical data and general agreement is obtained for the high collision energies.It is also found that the total and partial electron capture cross sections are sensitive to the initial charge cloud alignment in the low energy region.展开更多
基金Supported by the National Natural Science Foundation of China (Grant No. 20773618)the Research Fund of Chongqing University of Posts and Telecom-munications (Grant No. A2006-81)
文摘A two-center correlated orbital approach was used to calculate the electronic ground state energy for the HeH+ molecular ion. The wavefunctions were constructed from the exact solution of the Schrdinger equation for the HeH++ problem in prolate-spheroidal coordinates taken together with a Hylleraas type correlation factor. With a simple single term wavefunction,we obtained ground state energy of -2.95308691 hartree without any variational parameters in the calculation. When a two-configuration-state wavefunction was used and effective charges were allowed to be adjusted,we found an energy of -2.97384868 hartree,which is to be compared with -2.97869074 hartree obtained by an 83 term configuration interaction wavefunction or -2.97364338 hartree by an ab initio calculation (at the MP4(SDQ)/6-311++G(3df,3dp) level) using the well-known "canned" code.
基金Project supported by the National Key Research and Development Program of China(Grant No.2017YFA0402300)the National Natural Science Foundation of China(Grant No.11774037)+1 种基金International Atomic Energy Agency,China(Grant No.23196/R0)the Science Challenge Project of China(Grant No.TZ2016001)
文摘The electron capture processes in collisions of Li3+ion with Li(1s22s)and Li(1s22p0,1)are investigated by using the two-center atomic orbital close-coupling method in the energy range from 0.1 keV/u to 300 keV/u.The interaction of the active electrons with the target ion is represented by a model potential.The present results for the Li3+–Li(1s22s)system are compared with the available theoretical data and general agreement is obtained for the high collision energies.It is also found that the total and partial electron capture cross sections are sensitive to the initial charge cloud alignment in the low energy region.
