VAN DER WAALS INTERACTIONS BETWEEN TWO HYDROGEN ATOMS: THE SLATER-KIRKWOOD METHOD REVISITED

被引:7
|
作者
Cances, Eric [1 ,2 ]
Scott, L. Ridgway [3 ,4 ,5 ]
机构
[1] Univ Paris Est, Ecole Ponts, F-77455 Marne La Vallee, France
[2] INRIA, F-77455 Marne La Vallee, France
[3] Univ Chicago, Computat Inst, Dept Comp Sci, Chicago, IL 60637 USA
[4] Univ Chicago, Computat Inst, Dept Math, Chicago, IL 60637 USA
[5] Univ Chicago, Inst Biophys Dynam, Chicago, IL 60637 USA
关键词
electronic structure; Van der Waals force; hydrogen molecule; UNBOUNDED-DOMAINS; GROUND-STATE; FORCES; MOLECULE; ENERGY; ION;
D O I
10.1137/15M1021878
中图分类号
O29 [应用数学];
学科分类号
070104 ;
摘要
We examine a technique of Slater and Kirkwood [Phys. Rev., 37 (1931), 682] which provides an exact resolution of the asymptotic behavior of the van der Waals attraction between two hydrogen atoms. We modify their technique to make the problem more tractable analytically and more easily solvable by numerical methods. Moreover, we prove rigorously that this approach provides an exact solution for the asymptotic electron correlation. The proof makes use of recent results [Anapolitanos, On van der Waals Forces, Ph.D. thesis, University of Toronto, Toronto, 2011] (see also [Anapolitanos and Sigal, Long Range Behaviour of van der Waals Force, arXiv.org, 2013]. We provide visual representations of the asymptotic electron correlation (entanglement) based on the use of Laguerre approximations.
引用
收藏
页码:381 / 410
页数:30
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