Non-Born-Oppenheimer variational method for calculation of rotationally excited binuclear systems

被引：8

作者：

Kirnosov, Nikita ^{[1
]}

Sharkey, Keeper L. ^{[2
]}

Adamowicz, Ludwik ^{[1
,2
]}

机构：

[1] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA

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

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 2015年 / 48卷 / 19期

基金：

美国国家科学基金会;

关键词：

rovibrational states; non-Born-Oppenheimer method; explicitly correlated Gaussian functions; ENERGY-LEVELS; GROUND-STATE; HD+; SPECTRA; IONS; D2+;

D O I：

10.1088/0953-4075/48/19/195101

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

An algorithm for direct non-Born-Oppenheimer quantum mechanical variational calculations of bound states of binuclear systems with Coulombic interactions corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. Contributions corresponding to each of the particles being angularly excited are taken into account. All-particle explicitly correlated Gaussian basis functions with Cartesian angular factors are used in the approach. The method is tested in the calculations of various three-particle systems including heteronuclear electronic (HD+) and muonic (e.g. pd mu) ions.

引用

页数：15

共 28 条

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