摘要
本文利用6-31G*基组的分子轨道理论从头计算法对[BO_3],[BO_4],[OB_2]等三个硼氧多面体进行平衡几何构型和振动光谱频率的计算,并与早先的6-31G结果进行了比较,说明在分子轨道理论从头计算法中扩大使用的基组对计算结果的改进有着明显的作用。
In this paper,the extensive ab initio molecular orbital theory using robust 6-31G* basis set is used to calculate the minimum energy geometries and vibrational frequencies of several borate polyhedra including [BO_3], [BO_4],and [OB_2]. The results are compared with the early 6-31G calculations. The 6-31G~* results increases the accuracy of the optimized geometries and vibrational frequencies.
出处
《矿物岩石》
CAS
CSCD
1993年第3期1-3,共3页
Mineralogy and Petrology
关键词
硼酸盐矿物
分子轨道理论
硼氧原子
borate mineral
molecular orbital theory
optimized geometry
vibrational analysis
