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
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
收藏
页码:21362 / 21366
页数:5
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