摘要
采用Gaussian98程序中的CASSCF(完全活性空间自洽场)计算了H2O+激发态的势能面,并对计算结果进行拟合,得到了势能曲面的解析表达式.作者对活性空间和基组的选取做了分析,并将得到的势能面与广泛使用的MRD-CI结果进行了比较,结果基本一致.
The excited potential surface of H2O+ is calculated using CASSCF method with Gaussian98 program, and then fitted to an analytical expression. At the same time, the selections of the complete active space (CAS) and the basis sets are discussed during CASSCF calculation. The potential surface obtained agrees very well with the result from MRD-CI method.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2004年第8期877-881,共5页
Acta Physico-Chimica Sinica
基金
国家自然科学基金资助项目(10174020
10204007)
上海市重点学科资助项目~~
