The need for additional diffuse functions in calculations on small anions: The G2(DD) approach

被引：37

作者：

Gronert, S

机构：

[1] Dept. of Chemistry and Biochemistry, San Francisco State University, San Francisco

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 252卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(96)00162-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

It is demonstrated that standard basis sets including a single set of diffuse functions are not adequate for calculations on small anions. A new set of diffuse sp-functions is presented and in combination with a simple additivity scheme, they provide very accurate Delta H-acid values for the first- and second-row non-metal hydrides. A mean absolute deviation of ca. 2 kJ/mol is observed with the greatest error being 4 kJ/mol.

引用

收藏

页码：415 / 418

页数：4

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