On the equilibrium geometries of anthracene trimer and naphthalene tetramer: comparison of the exp-6-1 and HFD structure predictions with experiment

被引：11

作者：

Gonzalez, C

Lim, EC ^{[1
]}

机构：

[1] Univ Akron, Dept Chem, Knight Chem Lab 319, Ctr Laser & Opt Spectroscopy, Akron, OH 44325 USA

[2] Natl Inst Stand & Technol, Phys & Chem Properties Div, Gaithersburg, MD 20899 USA

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 357卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(02)00528-6

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：

Energy minimizations using Hartree-Fock dispersion (HFD) model and exp-6-1 potentials predict very different global minima for anthracene trimer and naphthalene tetramer. Comparison of the predicted geometries with available experimental data demonstrates the clear superiority of the HFD model in structure prediction. (C) 2002 Elsevier Science B.V. All rights reserved.

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页码：161 / 167

页数：7

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