物理学报2012，Vol.61Issue(9)：124-131,8.
BF自由基X^1Σ~＋和a^3Π态光谱常数和分子常数研究
Spectroscopic parameters and molecular constants of X^1Σ~＋ and a^3Π electronic states of BF radical
摘要
Abstract
The potential energy curves（PECs） of the X^1∑^＋and a~3Πelectronic states of the BF radical are studied by employing the ab initio quantum chemical method.The calculations are performed by using the complete active space self-consistent field（CASSCF） method followed by the valence internally contracted multireference configuration interaction（MRCI） approach in combination with the basis set,aug-cc-pV6Z,for internuclear separations from 0.095 to 1.33 nm.The effects of the Davidson modification and core-valence correlation and relativistic corrections on the PECs are included.The way to consider the relativistic correction is to employ the second-order DouglasKroll Hamiltonian approximation.The relativistic correction is carried out at the level of cc-pV5Z basis set. And the core-valence correlation correction is made by using the cc-pCV5Z basis set.With the PECs obtained here,the spectroscopic parameters（D_e,R_e,ω_e,ω_ex_e,ω_ey_e,B_e andα_e） are determined and compared with those reported in the literature.With the PECs obtained by the MRCI＋Q/aug-cc-pV6Z＋CV＋DK calculations,the complete vibrational states are computed for each electronic state when J = 0.And the vibrational levels,the inertial rotation constants and the centrifugal distortion constants of the first 20 vibrational states of each electronic state are reported.On the whole,as expected,the spectroscopic parameters and molecular constants closest to the experimental data are determined by the MRCI＋Q/ aug-cc-pV6Z＋DK＋CV calculations for the two electronic states.关键词
核价相关修正/相对论修正/势能曲线/光谱常数Key words
core-valence correlation correction/relativistic correction/potential energy curve/spectroscopic parameter分类
数理科学引用本文复制引用
施德恒,牛相宏,孙金锋,朱遵略..BF自由基X^1Σ~＋和a^3Π态光谱常数和分子常数研究[J].物理学报,2012,61(9):124-131,8.基金项目
国家自然科学基金 （）
河南省高校科技创新人才支持计划 （）
河南省教育厅自然科学研究计划（批准号：2011C140002）资助的课题 （）
