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
收藏
页码：452 / 460
页数：9
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