Electronic Curves Crossing in Methyl Iodide by Spin-Orbit Ab Initio Calculation

摘要

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 3Q0+ and 1Q1,and the shadow minimum in potential energy curve of 3Q0+ at large internuclear distance are found in both sets of the curves according to the present calculations.The crossing position is in the range of Rc-I = 0.2370±0.0001 nm.Comparisons with other reports are presented.