The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential fu...The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential function for longer internuclear distances. Solving the corresponding radial one-dimensional Schr？dinger equation of nuclear motion yields 22 bound vibrational levels above v=0. The comparison of these theoretical levels with the experimental data yields a mean absolute deviation of about 7.6 cm^-1 over the 23 levels. The highest vibrational level energy obtained using this method is 13308.16 cm？1 and the relative deviation compared with the experimental datum of 13408.49 cm^-1 is only 0.74%. The value from our method is much closer and more accurate than the value obtained by the quantum mechanical ab initio method by Bytautas. The reported agreement of the vibrational levels and dissociation energy with experiment is contingent upon the potential energy curve of the F2 ground state.展开更多
Potential energies of LiS（^2∏）, LiS-（^1E＋） and LiS＋ （^3E-） are calculated by using the multi- reference configuration interaction method including Davidson correction and the augmented correlation-consistent ...Potential energies of LiS（^2∏）, LiS-（^1E＋） and LiS＋ （^3E-） are calculated by using the multi- reference configuration interaction method including Davidson correction and the augmented correlation-consistent basis sets aug-cc-PV（X＋d）Z （X=T, Q）. Such obtained potential energies are subsequently extrapolated to the complete basis set limit. Both the core-valence correction and the relativistic effect are also considered. The analytical potential energy functions are then obtained by fitting such accurate energies utilizing a least-squares fitting procedure. By using such analytical potential energy functions, we obtain the accurate spectroscopic parameters, complete set of vibrational levels and classical turning points. The present results are compared well with the experimental and other theoretical work.展开更多
基金This work was supported by the National Natural Science Foundation of China （No.20273066）.
文摘The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential function for longer internuclear distances. Solving the corresponding radial one-dimensional Schr？dinger equation of nuclear motion yields 22 bound vibrational levels above v=0. The comparison of these theoretical levels with the experimental data yields a mean absolute deviation of about 7.6 cm^-1 over the 23 levels. The highest vibrational level energy obtained using this method is 13308.16 cm？1 and the relative deviation compared with the experimental datum of 13408.49 cm^-1 is only 0.74%. The value from our method is much closer and more accurate than the value obtained by the quantum mechanical ab initio method by Bytautas. The reported agreement of the vibrational levels and dissociation energy with experiment is contingent upon the potential energy curve of the F2 ground state.
基金This work was supported by the National Natural Science Foundation of China （No.11304185）, Taishan scholar project of Shandong Province, China Postdoctoral Science Foundation （No.2014M561957）, and Post-doctoral Innovation Project of Shandong Province （No.201402013）, Shandong Provincial Natural Science Foundation （No.ZR2014AM022）. The authors gratefully acknowledge Dr. S. Li for useful discussion in this work.
文摘Potential energies of LiS（^2∏）, LiS-（^1E＋） and LiS＋ （^3E-） are calculated by using the multi- reference configuration interaction method including Davidson correction and the augmented correlation-consistent basis sets aug-cc-PV（X＋d）Z （X=T, Q）. Such obtained potential energies are subsequently extrapolated to the complete basis set limit. Both the core-valence correction and the relativistic effect are also considered. The analytical potential energy functions are then obtained by fitting such accurate energies utilizing a least-squares fitting procedure. By using such analytical potential energy functions, we obtain the accurate spectroscopic parameters, complete set of vibrational levels and classical turning points. The present results are compared well with the experimental and other theoretical work.
