摘要
利用原子分子反应静力学推导出AsCl自由基的基态及激发态的理解极限.采用完全活性空间自洽场和含Davidson修正的内收缩多参考组态相互作用理论方法,在aug-cc-pV5Z基组下对AsCl自由基进行结构优化计算及单点能扫描计算.在AsCl自由基基态势能曲线的基础上,通过Molcas程序拟合出了AsCl的光谱常数De,Re,ωe,ωeχe,Be和αe.通过求解双原子分子核运动的径向Schrdinger方程,找到了J=0时该分子基态存在的40个振动态.针对每一振动态,计算了其振动能级、转动惯量Bυ和离心畸变常数Dυ,与现有的实验及其他理论相比较,本文的光谱参数和分子常数结果更准确.
The dissociation limit of AsCl free-radical is correctly determined based on group theory and atomic and molecular statics. Poten- tial energy curves （PECs） for the ground state and several low-lying electronic excited states of AsC1 free-radical are calculated using the multi-reference configuration interaction method with the basis set of aug-cc-pV5Z where the Davidson correction is considered as an approximation to full CI. Separation parameters （De,Re,ωe,ωeχe,Be and αe） are evaluated using the PEC of AsCl. Spectro- scopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of AsC1 free-radical, forty vibrational states of AsC1 free-radical are predicted when J = 0 by numerically solving the radial Schrtdinger equation of nuclear notion. For each vibrational state, the vibrational levels and inertial rotation constants are reported.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2013年第11期202-208,共7页
Acta Physica Sinica
基金
国家自然科学基金(批准号:61177092)
河南省基础与前沿技术研究项目(批准号:092300410038)资助的课题~~
关键词
AsCl
势能函数
光谱常数
AsCl, potential energy function, spectroscopic parameter
