ACCURATE ABINITIO PREDICTION OF MOLECULAR GEOMETRIES AND SPECTROSCOPIC CONSTANTS, USING SCF AND MP2 ENERGY DERIVATIVES

被引：82
作者：
HANDY, NC
GAW, JF
SIMANDIRAS, ED
机构：
来源：
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II | 1987年 / 83卷
关键词：
D O I：
10.1039/f29878301577
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
引用
收藏
页码：1577 / 1593
页数：17
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