An ab initio investigation of electronic curve crossing in a methyl iodide molecule is carried out using spin-orbit multiconfigurational quasidegenerate perturbation theory. The one-dimensional rigid potential curves ...An ab initio investigation of electronic curve crossing in a methyl iodide molecule is carried out using spin-orbit multiconfigurational quasidegenerate perturbation theory. The one-dimensional rigid potential curves and optimized effective curves of low-lying states, including spin-orbit coupling and relativistic effects, are calculated. The spin-orbit electronic curve crossing between ^3Qo＋ and ^1Q1, and the shadow minimum in potential energy curve of ^3Qo＋ at large internuclear distance are found in both sets of the curves according to the present calcu- lations. The crossing position is in the range of Re-1 = 0.2370 3：0.0001 nm. Comparisons with other reports are presented.展开更多
The low-lying potential energy curves of the SeO molecule are computed by means of an ab initio multireference configuration interaction technique, taking into account relativistic （scalar plus spin~）rbit coupling）...The low-lying potential energy curves of the SeO molecule are computed by means of an ab initio multireference configuration interaction technique, taking into account relativistic （scalar plus spin~）rbit coupling） effects. The spectroscopic constants of Ω states for X3∑-, a1△, b2∑＋, A3П , A′3△, and A″ 3∑＋ states are obtained, and they are in good accordance with available experimental values. The Franck-Condon factors and transition dipole moments to the ground state are computed, and the natural radiative lifetimes of low-lying Ω states are theoretically obtained. Comparisons of the natural lifetimes of Ω states with previous experimental results and those of isovalent TeO molecule are made.展开更多
文摘An ab initio investigation of electronic curve crossing in a methyl iodide molecule is carried out using spin-orbit multiconfigurational quasidegenerate perturbation theory. The one-dimensional rigid potential curves and optimized effective curves of low-lying states, including spin-orbit coupling and relativistic effects, are calculated. The spin-orbit electronic curve crossing between ^3Qo＋ and ^1Q1, and the shadow minimum in potential energy curve of ^3Qo＋ at large internuclear distance are found in both sets of the curves according to the present calcu- lations. The crossing position is in the range of Re-1 = 0.2370 3：0.0001 nm. Comparisons with other reports are presented.
基金Project supported by the National Magnetic Confinement Fusion Science Program of China(Grant No.2010GB104003)the Fundamental Research Funds for the Central Universities,China(Grant Nos.200903369 and 201103255)+1 种基金the Natural Science Foundation of Heilongjiang Province,China(Grant No.QC2011C092)the Program for Young Teacher's Scientific Research in Qiqihar University,China(Grant Nos.2010K-Z05 and 2010K-M31)
文摘The low-lying potential energy curves of the SeO molecule are computed by means of an ab initio multireference configuration interaction technique, taking into account relativistic （scalar plus spin~）rbit coupling） effects. The spectroscopic constants of Ω states for X3∑-, a1△, b2∑＋, A3П , A′3△, and A″ 3∑＋ states are obtained, and they are in good accordance with available experimental values. The Franck-Condon factors and transition dipole moments to the ground state are computed, and the natural radiative lifetimes of low-lying Ω states are theoretically obtained. Comparisons of the natural lifetimes of Ω states with previous experimental results and those of isovalent TeO molecule are made.
