物理学报Issue(11)：204-210,7.DOI:10.7498/aps.62.113103
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*
摘要
Abstract
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 AsCl 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 (Re,ωe,ωeχe, D0, De, Be andαe) 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 AsCl free-radical, forty vibrational states of AsCl free-radical are predicted when J=0 by numerically solving the radial Schr¨odinger 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Key words
AsCl/potential energy function/spectroscopic parameter引用本文复制引用
朱遵略†,郎建华,乔浩..AsCl自由基的基态及激发态的势能函数与光谱常数的研究*[J].物理学报,2013,(11):204-210,7.基金项目
博士点基金(批准号:20100185110021,2012018513000和国家自然科学基金(批准号:61071031,61107018)资助的课题. （批准号:20100185110021,2012018513000和国家自然科学基金(批准号:61071031,61107018）
@@@@*Project supported by the Research Fund for the Doctoral Program of Higher Education of China (Grant Nos.20100185110021,2012018513000, and the National Natural Science Foundation of China (Grant Nos.61071031,61107018) （Grant Nos.20100185110021,2012018513000, and the National Natural Science Foundation of China (Grant Nos.61071031,61107018）
