Ab initio study of the toluene dimer

被引：27

作者：

Rogers, David M.

Hirst, Jonathan D.

Lee, Edmond P. F.

Wright, Timothy G.

机构：

[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

[2] Univ Southampton, Sch Chem, Southampton SO17 1BJ, Hants, England

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 427卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.07.022

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：

We study different conformers of the toluene dimer using unconstrained geometry optimizations at the MP2 level of theory. We reoptimize these employing counterpoise-corrected MP2 gradients, and subsequently perform single-point counterpoise-corrected CCSD(T) interaction energy calculations. An antiparallel-stacked structure is found to be the most stable of the three isomers and has an interaction energy that is narrowly below that of a cross structure; a parallel-stacked structure is the least stable of the three isomers. We find no evidence for a stable T-shaped isomer, that is, no minimum on the potential energy surface corresponding to this structure. (c) 2006 Elsevier B.V. All rights reserved.

引用

收藏

页码：410 / 413

页数：4

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