Influence of the basis set and correlation method on the calculation of molecular structures:: thiadiazoles revisited

被引：20

作者：

Glossman-Mitnik, D ^{[1
]}

Márquez-Lucero, A ^{[1
]}

机构：

[1] CIMAV, Lab Quim Computac, Chihuahua 31109, Mexico

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 548卷

关键词：

thiadiazoles; correlation method; basis set; density functional theory; molecular structure;

D O I：

10.1016/S0166-1280(01)00509-7

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：

Twenty-seven density functional procedures, differing in their combinations of exchange and correlation functionals and basis sets, were tested for accuracy in computing bond lengths and bond angles of isomeric thiadiazoles. The best combination is found to be the B3LYP functional in connection with the CBSB7 basis set, which predict values in agreement with experimental double-resonance modulated (DRM) spectroscopy data. (C) 2001 Elsevier Science BN. All rights reserved.

引用

页码：153 / 163

页数：11

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