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Integral evaluation in the case of a helium atom positioned off‐center in a spherical box
Author(s) -
Whitkop Peter G.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)73:6<459::aid-qua1>3.0.co;2-i
Subject(s) - helium atom , center (category theory) , atomic physics , helium , atom (system on chip) , circular symmetry , electron , symmetry (geometry) , physics , slater integrals , quantum mechanics , chemistry , geometry , mathematics , crystallography , computer science , embedded system
A variational approach to the problem of multielectron atoms placed off‐center in a spherical box leads to the difficult evaluation of electron repulsion integrals in an environment where spherical symmetry is no longer present. A technique for the evaluation of the electron repulsion integrals generated by this situation is developed and tested for the case of a helium atom placed off‐center in a spherical box. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 459–467, 1999