Geometries, energies, and vibrational frequencies for two C4N12O4 isomers with pagodane- and isopagodane-like structures have been calculated at the B3LYP/6-31G* level.Isomers 1 and 2 are of D2h and D2d symmetry, res...Geometries, energies, and vibrational frequencies for two C4N12O4 isomers with pagodane- and isopagodane-like structures have been calculated at the B3LYP/6-31G* level.Isomers 1 and 2 are of D2h and D2d symmetry, respectively. Heats of formation for the two C4N12O4 isomers have been estimated in this paper, indicating they would be reasonable candidates for high energy density materials.展开更多
The neutron induced reactions on stable Carbon,Nitrogen,and Oxygen isotopes are investigated by using the Talysl.4 toolkit with the default parameters.The neutron incident energy covers a range from 0.20 MeV to85.00 M...The neutron induced reactions on stable Carbon,Nitrogen,and Oxygen isotopes are investigated by using the Talysl.4 toolkit with the default parameters.The neutron incident energy covers a range from 0.20 MeV to85.00 MeV.For^(l2)C and^(14)N,the Talysl.4 results agree with the experimental data,while the parameters should be adjusted for^(l6)O.Some E?windows are found by comparing the main channels of n+C/N/O reactions,which induce element change.In these E_n windows,a specific element is activated to a different one while leaving the other element atoms unchanged.The results will facilitate the research of doping effects in organic materials by using neutron activation technique.展开更多
基金This work was supported by the Natural Science Foundation of Shandong Province (Y2002G11)
文摘Geometries, energies, and vibrational frequencies for two C4N12O4 isomers with pagodane- and isopagodane-like structures have been calculated at the B3LYP/6-31G* level.Isomers 1 and 2 are of D2h and D2d symmetry, respectively. Heats of formation for the two C4N12O4 isomers have been estimated in this paper, indicating they would be reasonable candidates for high energy density materials.
基金Supported by the National Natural Science Foundation of China(No.11305239)the Program for Science and Technology Innovation Talentsin Universities of Henan Province(13HASTIT046)
文摘The neutron induced reactions on stable Carbon,Nitrogen,and Oxygen isotopes are investigated by using the Talysl.4 toolkit with the default parameters.The neutron incident energy covers a range from 0.20 MeV to85.00 MeV.For^(l2)C and^(14)N,the Talysl.4 results agree with the experimental data,while the parameters should be adjusted for^(l6)O.Some E?windows are found by comparing the main channels of n+C/N/O reactions,which induce element change.In these E_n windows,a specific element is activated to a different one while leaving the other element atoms unchanged.The results will facilitate the research of doping effects in organic materials by using neutron activation technique.