AB-INITIO MOLECULAR-ORBITAL CALCULATION OF THE HYDROGEN-PEROXIDE DIMER - STUDY OF BASIS-SET SUPERPOSITION ERROR

被引：37

作者：

DOBADO, JA ^{[1
]}

MOLINA, JM ^{[1
]}

机构：

[1] UNIV GRANADA,FAC CIENCIAS,DEPT QUIM ORGAN,MODELIZAC & DISENO MOLEC GRP,E-18071 GRANADA,SPAIN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 29期

关键词：

D O I：

10.1021/j100131a018

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：

A theoretical study of the hydrogen peroxide cyclic dimers is presented, analyzing the ab initio quantum-mechanical calculations at the correlated level using Hartree-Fock (HF), and second-order Moller-Plesset theory (MP2). Correction for the basis set superposition error (BSSE) was taken into account applying the counterpoise procedure. A wide range of basis sets (minimal, double zeta (DZ), triple zeta (TZ), and extended 6-311(3d,2p) basis set) was employed for the minimum-energy conformation obtained.

引用

页码：7499 / 7504

页数：6

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