信阳师范学院学报（自然科学版）2016，Vol.29Issue(4)：519-523,5.DOI:10.3969/j.issn.1003-0972.2016.04.008
Sn2分子低电子态的势能曲线与光谱性质
Potential Energy Curves and Spectroscopic Properties of Low-lying States of Sn2
摘要
Abstract
The potential energy curves (PEC)of eleven electronic states of the Sn2 molecule were studied u-sing the internally contracted multireference configuration interaction (icMRCI)theory.The largest relativistic pseudopotential correlation-consistent quintuple basis set augmented with diffuse functions was used.The spec-troscopic parameters R e ,ωe ,ωe x e ,ωe y e ,B e ,αe ,βe and T e of ten bound states were determined.These spec-troscopic parameters were in agreement with the available experiments.Based on the PECs obtained,the whole vibration-rotation energy levels were calculated by numerically solving the radical Schrödinger equation of nucle-ar notion.The vibration energy levels,inertial rotation and centrifugal distortion constants for each vibrational states were computed when J = 0.In the range of 10 000~24 000 cm-1 ,there are eight triplet bound states are found firstly.关键词
势能曲线/光谱常数/分子常数/icMRCIKey words
potential energy curve/spectroscopic parameter/molecular constant/icMRCI分类
数理科学引用本文复制引用
高洪波,刘慧..Sn2分子低电子态的势能曲线与光谱性质[J].信阳师范学院学报（自然科学版）,2016,29(4):519-523,5.基金项目
国家自然科学基金项目(11274097) （11274097）
河南省科技计划项目(142300410201) （142300410201）
河南省教育厅重点项目(14B140023) （14B140023）
信阳师范学院重点研究项目(2015091816012216) （2015091816012216）
