硼酸盐矿物中硼氧原子簇的分子轨道理论计算——6-31G*的结果  

MOLECULAR ORBITAL STUDY OF BORATE POLYHEDRA—AN EFFECT OF 6-3lG* BASIS SET

作　　者：查福标 谢先德[1] 林传易[1] 王一波[2] 

机构地区：[1]中国科学院地球化学研究所广州分部,广州510640 [2]贵州大学化学系,贵阳550025

出　　处：《矿物岩石》1993年第3期1-3,共3页Mineralogy and Petrology

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.

关 键 词：硼酸盐矿物 分子轨道理论 硼氧原子 

分 类 号：P578.93[天文地球—矿物学]