SO3 revisited:: Impact of tight d augmented correlation consistent basis sets on atomization energy and structure

被引：32

作者：

Bell, RD ^{[1
]}

Wilson, AK ^{[1
]}

机构：

[1] Univ N Texas, Dept Chem, Denton, TX 76203 USA

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 394卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/j.cplett.2004.06.127

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 atomization energy and structure of SO3 have been calculated using the advanced ab initio method, CCSD(T), in combination with the newly revised families of correlation consistent basis sets, cc-pV(n + d)Z and aug-cc-pV(n + d)Z (where n = D(2), T(3), Q(4), or 5). The impact of these sets upon structure and energy has been examined, as has convergence behavior toward the complete basis set (CBS) limit. Overall, these revised sets have a particularly strong effect upon energies determined using the lower level basis sets, and can reduce the unusually large deviation from experiment by over half. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：105 / 109

页数：5

共 30 条

[1] THE SENSITIVITY OF B3LYP ATOMIZATION ENERGIES TO THE BASIS-SET AND A COMPARISON OF BASIS-SET REQUIREMENTS FOR CCSD(T) AND B3LYP [J].