物理学报2011，Vol.60Issue(6)：208-215,8.
MRCI方法研究CSe(X1∑+)自由基的光谱常数和分子常数
Spectroscopic parameters and molecular constants of CSe(X1∑+) radical
摘要
Abstract
The spectroscopic and molecular properties of Cse( X1∑+ ) radical are investigated using the complete active space self-consistent field ( CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction ( MRCI) approach. The potential energy curve ( PEC ) is calculated over the internuclear separation range from 0. 08 to 2. 5 nm at the basis sets, aug-cc-Pv5z for C and aug-cc-Pv5z-pp for Se atom. The spectroscopic parameters (D0, De, Re, ωe, ωexe, αe and Be) of six isotope molecules (12C74Se, 12C76Se, 12C77Se, 12C78Se,12C80Se and 12C82Se) are evaluated using the PEC of Cse(X1∑+ ) radical. The spectroscopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of Cse (X1∑+ ) radical obtained here, a total of 81 vibrational states of 12C80Se species are predicted when J = 0 by numerically solving the radical Schrodinger equation of nuclear notion. For each vibrational state of every isotope species, the vibrational levels, classical turning points and inertial rotation constants are reported, which are in agreement with the available experimental data.关键词
同位素识别/势能曲线/光谱常数/分子常数Key words
isotope identification/ potential energy curve/ spectroscopic parameter/ molecular constant引用本文复制引用
刘慧,施德恒,孙金锋,朱遵略..MRCI方法研究CSe(X1∑+)自由基的光谱常数和分子常数[J].物理学报,2011,60(6):208-215,8.基金项目
国家自然科学基金(批准号:10874064,61077073)、河南省高校科技创新人才支持计划(批准号:2008HASTI T008)和河南省教育厅自然科学基金(批准号:2010B140013)资助的课题. （批准号:10874064,61077073）
