On the hydrogen atom beyond the Born-Oppenheimer approximation

被引:1
|
作者
Sellier, Jean Michel [1 ]
Kapanova, Kristina G. [1 ]
机构
[1] Bulgarian Acad Sci, Acad G, Dept Parallel Algorithms, IICT, Bonchev Str 25A, BU-1113 Sofia, Bulgaria
关键词
Born-Oppenheimer approximation; hydrogen atom; quantum chemistry; quantum mechanics; signed particles formulation; MONTE-CARLO METHOD; QUANTUM-MECHANICS; FORMALISM;
D O I
10.1002/qua.25433
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
Recently a new formulation of quantum mechanics has been suggested which is based on the concept of signed particles, that is, classical objects provided with a position, a momentum and a sign simultaneously. In this article, we comment on the plausibility of simulating atomic systems beyond the Born-Oppenheimer approximation by means of the signed particle formulation of quantum mechanics. First, to show the new perspective offered by this new formalism, we provide an example studying quantum tunnelling through a simple Gaussian barrier in terms of the signed particle formulation. Then, we perform a direct simulation of the hydrogen atom as a full quantum two-body system, showing that the formalism can be a very promising tool for first-principle-only quantum chemistry.
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页数:8
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