AsCl自由基的基态及激发态的势能函数与光谱常数的研究  

Study on spectroscopic properties and molecular constants of the ground and excited states of AsCl free-radical

作　　者：朱遵略[1] 郎建华[1] 乔浩[1] 

机构地区：[1]河南师范大学物理与电子工程学院,新乡453007

出　　处：《物理学报》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~~

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Schrdinger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.

关 键 词：AsCl 势能函数 光谱常数 

分 类 号：O561.1[理学—原子与分子物理]