Energetics of carbon clusters C20 from all-electron quantum Monte Carlo calculations

被引：78

作者：

Sokolova, S

Lüchow, A

Anderson, JB ^{[1
]}

机构：

[1] Penn State Univ, Dept Chem, University Pk, PA 16802 USA

[2] Penn State Univ, Dept Phys, University Pk, PA 16802 USA

[3] Univ Dusseldorf, Inst Phys Chem, D-40225 Dusseldorf, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 323卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(00)00554-6

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：

The energetics of the ring, bowl, and cage isomers of C-20 were determined in all-electron fixed-node quantum Monte Carlo calculations. In good agreement with results from valence-only quantum Monte Carlo calculations and from Moller-Plesset calculations with large basis sets, the calculations predict the lowest-energy isomer to be the bowl isomer. The energies of the ring and cage, relative to the bowl, are 1.1 +/- 0.5 and 2.1 +/- 0.5 eV, respectively. (C) 2000 Elsevier Science B.V. All rights reserved.

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页码：229 / 233

页数：5

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