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Adaptation of one‐electron basis sets to spatial confinements
Author(s) -
Planelles J.,
Karwowski J.,
Jaskólski W.
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)73:4<341::aid-qua3>3.0.co;2-9
Subject(s) - basis (linear algebra) , eigenvalues and eigenvectors , set (abstract data type) , adaptation (eye) , basis set , statistical physics , mathematics , theoretical physics , computer science , physics , quantum mechanics , geometry , molecule , optics , programming language
A method that generates out of a given orbital basis set its analog appropriate for describing the effects of a spatial confinement is presented. The method is based on the requirement that the one‐particle model spaces for the confined and for the unconfined systems are equivalent in the sense of a criterion derived from the basis‐set‐generating eigenvalue equations. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 341–347, 1999