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在对斯莱特轨道上屏蔽库仑势的电子吸引、电场和电场梯度多中心积分进行统一处理时使用ψ(α)-ETOs 。

Use of psi(alpha)-ETOs in the unified treatment of electronic attraction, electric field and electric field gradient multicenter integrals of screened Coulomb potentials over Slater orbitals.

作者信息

Guseinov Israfil

机构信息

Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Canakkale, Turkey.

出版信息

J Mol Model. 2004 Feb;10(1):19-24. doi: 10.1007/s00894-003-0164-7. Epub 2003 Nov 26.

Abstract

In this study, using complete orthonormal sets of Psi(alpha)-ETOs (where alpha=1, 0, -1, -2, ...) introduced by the author, a large number of series expansion formulae for the multicenter electronic attraction (EA), electric field (EF) and electric field gradient (EFG) integrals of the Yukawa-like screened Coulomb potentials (SCPs) is presented through the new central and noncentral potentials and the overlap integrals with the same screening constants. The final results obtained are valid for arbitrary locations of STOs and their parameters.

摘要

在本研究中,利用作者引入的Psi(α)-ETO的完全正交归一集(其中α = 1, 0, -1, -2, ...),通过新的中心势和非中心势以及具有相同屏蔽常数的重叠积分,给出了类汤川屏蔽库仑势(SCP)的多中心电子吸引(EA)、电场(EF)和电场梯度(EFG)积分的大量级数展开公式。所得最终结果对于STO的任意位置及其参数均有效。

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