Scaled perturbation theory for weak intermolecular forces: the helium dimer

被引:10
|
作者
Hodges, MP [1 ]
Wheatley, RJ [1 ]
机构
[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England
来源
基金
英国工程与自然科学研究理事会;
关键词
helium dimer; van der Waals; perturbation theory; basis sets;
D O I
10.1016/S0166-1280(02)00211-7
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 apply scaled perturbation theory to calculate the potential energy curve of the helium dimer. Particular emphasis is placed on the computationally efficient determination of the exchange-repulsion and dispersion components of the interaction energy, and improving the quality of basis sets Which are commonly used to study weak interactions. Our best estimate of the well depth, -11.03 K, is obtained from a potential constructed using no adjustable parameters, and is in excellent agreement with recent benchmark ab initio, molecular orbital and quantum Monte Carlo results. Our methodology is suitable for studying much larger systems. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:67 / 76
页数:10
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