Relativistic Correction from the Four-Body Nonadiabatic Exponential Wave Function

被引：1

作者：

Pachucki, Krzysztof ^{[2
]}

Komasa, Jacek ^{[1
]}

机构：

[1] Adam Mickiewicz Univ, Fac Chem, Uniw Poznan?skiego 8, PL-61614 Poznan, Poland

[2] Univ Warsaw, Fac Phys, Pasteura 5, PL-02093 Warsaw, Poland

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2024年 / 20卷 / 19期

关键词：

GROUND-STATE; ENERGIES;

D O I：

10.1021/acs.jctc.4c00861

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 present a method for calculating the relativistic correction in hydrogen molecules that significantly exceeds the accuracy of all the previous literature results. This method utilizes the explicitly correlated nonadiabatic exponential wave function, and thus treats electrons and nuclei equivalently. The proposed method can be applied to any rovibrational state, including highly excited ones. The numerical precision of the relativistic correction reaches several kHz (similar to 10(-7) cm(-1)), which is below the best experimental accuracy.

引用

页码：8644 / 8651

页数：8

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