Non-Born-Oppenheimer calculations of the HD molecule in a strong magnetic field

被引：11

作者：

Adamowicz, Ludwik ^{[1
]}

Tellgren, Erik I. ^{[2
]}

Helgaker, Trygve ^{[2
]}

机构：

[1] Univ Arizona, Dept Chem & Biochem, Tucson, AZ 85721 USA

[2] Univ Oslo, CTCC, Dept Chem, N-0315 Oslo, Norway

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 639卷

基金：

美国国家科学基金会; 欧洲研究理事会;

关键词：

EXPLICITLY CORRELATED GAUSSIANS; ATOMS; APPROXIMATION; NUCLEI; MOTION; MASS;

D O I：

10.1016/j.cplett.2015.09.051

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：

An effective variational non-Born-Oppenheimer method is applied to calculate the ground state of the HD molecule in a strong magnetic field. The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-of-mass motion from the total laboratory-frame Hamiltonian. Orbital basis sets are used for the deuteron, the proton, and the electrons. Based on the calculated expectation values, it is determined that, with increasing field strength, the bond length decreases and the alignment of the molecule with the field increases. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：295 / 299

页数：5

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