High-level ab initio calculations of the torsional potential of glyoxal

被引：22

作者：

Sancho-García, JC

Pérez-Jiménez, AJ

Pérez-Jordá, JM

Moscardó, F

机构：

[1] Univ Alicante, Dept Quim Fis, E-03080 Alicante, Spain

[2] Univ Alicante, Dept Fis Aplicada, E-03080 Alicante, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 342卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(01)00618-2

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 torsional barrier of glyoxal has been extensively studied using state-of-the-art ab initio methodologies ranging from Hartree-Fock (HF) and Moller-Plesset theories up to several developments of the coupled-cluster (CC) Formalism, namely: CCD, CCSD, CCSD(T), ED and BD(T). We present a thorough discussion about the influence of the basis set size on the results, as well as a comparison between all the theories employed. The values obtained From the CCSD or CCSD(T) treatment achieve the so-called 'calibration accuracy' (+/-1 kJ/mol) from which an extremely ac curate torsional potential has been derived. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：452 / 460

页数：9

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