The H2CO potential energy surface:: advanced ab initio and density functional theory study

被引：10

作者：

Jalbout, AF

Chang, CM ^{[1
]}

机构：

[1] Natl Chung Hsing Univ, Lab Environm Mol & Electromagnet Phys, Dept Soil & Environm Sci, Taichung 402, Taiwan

[2] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 634卷

关键词：

CBS-QB3; G3B3; B3LYP; H2CO; formaldehyde; potential energy surface;

D O I：

10.1016/S0166-1280(03)00336-1

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：

The ground state potential energy surface of formaldehyde (H2CO) was investigated with a variety of Gaussian based ab initio methods (G2, CBS-Q, CBS-QB3, G3, G3B3) as well as the B3LYP density functional theory with small (6-31G(d), as implemented in the G3B3 method) to the very large 6-311++G(3df, 3pd) basis set. In this work, we have considered the decomposition of H2CO into H-2 + CO (with an average theoretical to experimental error of around 1.5%), as well as the isomerization barriers, activation barriers and heats of reaction. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：127 / 135

页数：9

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