A survey of the potential energy surface for the (benzene)13 cluster

被引：14

作者：

Chakrabarti, Dwaipayan ^{[1
]}

Totton, Tim S. ^{[2
]}

Kraft, Markus ^{[2
]}

Wales, David J. ^{[1
]}

机构：

[1] Univ Chem Labs, Cambridge CB2 1EW, England

[2] Univ Cambridge, Dept Chem Engn & Biotechnol, Cambridge CB2 3RA, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2011年 / 13卷 / 48期

基金：

英国工程与自然科学研究理事会;

关键词：

ELASTIC BAND METHOD; FINDING TRANSITION-STATES; LENNARD-JONES CLUSTERS; SMALL BENZENE CLUSTERS; AB-INITIO CALCULATIONS; MONTE-CARLO; SADDLE-POINTS; GEOMETRY OPTIMIZATION; MOLECULAR CLUSTERS; LIQUID BENZENE;

D O I：

10.1039/c1cp22220a

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 report on a survey of the potential energy surface for the 13-molecule benzene cluster, (C6H6)(13), bound by an atom-atom intermolecular potential developed from first principles. The potential, which has an anisotropic repulsion term, is found to support distinct pairs of structures of C-3, C-i, and S-6 symmetry as low-lying minima, including a C-3 global minimum. The organisation of the low-lying region of the potential energy surface suggests that one of the S-6 structures is likely to act as a kinetic trap, hindering efficient relaxation to the global minimum, in agreement with the hypothesis that two isomers coexist in this system, suggested by spectroscopic experiments.

引用

页码：21362 / 21366

页数：5

共 53 条

[41] CALCULATED GROUND-STATE STRUCTURES OF 13-MOLECULE CLUSTERS OF CARBON-DIOXIDE, METHANE, BENZENE, CYCLOHEXANE, AND NAPHTHALENE [J].