用于计算具有中心位移的n电子显式相关高斯函数的质量速度和达尔文相对论修正的算法。

Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers.

作者信息

Stanke Monika, Palikot Ewa, Adamowicz Ludwik

机构信息

Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University, ul. Grudzia̧dzka 5, Toruń, PL 87-100, Poland.

Department of Chemistry and Biochemistry and Department of Physics, University of Arizona, Tucson, Arizona 85721, USA.

出版信息

J Chem Phys. 2016 May 7;144(17):174101. doi: 10.1063/1.4947553.

DOI:10.1063/1.4947553

PMID:27155619

Abstract

Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.

摘要

针对以具有位移中心且无指数前角因子的n电子显式相关高斯函数展开的电子波函数，推导了用于计算主导质量速度（MV）和达尔文（D）相对论修正的算法。这些算法在H2和LiH分子基态势能曲线的几个点的MV和D修正计算中得以实现和测试。这些算法具有通用性，可应用于任意电子数系统的计算。