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The rigorous (nonvariational) solution of the Schrödinger equation for a molecular potential of arbitrary shape. II. The basis functions, discrete spectrum, and the special case of MT potential
Author(s) -
Gegusin I. I.
Publication year - 1991
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/qua.560400109
Subject(s) - eigenvalues and eigenvectors , basis (linear algebra) , bound state , schrödinger equation , wave function , matrix (chemical analysis) , mathematics , mathematical analysis , set (abstract data type) , spectrum (functional analysis) , discrete spectrum , physics , classical mechanics , quantum mechanics , chemistry , computer science , geometry , programming language , chromatography
Abstract This paper continues Part I of this paper, referred to in the following as I. The construction of a basis set is explicitly presented. The special case of MT potential is considered, and the corresponding secular equation is shown to match exactly the one resulting from the well‐known scattered wave method. Finally, the bound states of a molecule are obtained as the solutions of a real‐valued matrix eigenvalue problem.