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The electronic structure of molecules having arbitrary boundaries
Author(s) -
Scheire L.,
Phariseau P.
Publication year - 1975
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.560090511
Subject(s) - extension (predicate logic) , electronic structure , boundary (topology) , wave function , matching (statistics) , physics , energy (signal processing) , boundary value problem , spectrum (functional analysis) , wave equation , theoretical physics , statistical physics , mathematics , mathematical analysis , quantum mechanics , computer science , statistics , programming language
Abstract In this paper we discuss an extension of the standard multiple scattered wave method for molecular electronic structure calculations to the case of arbitrarily shaped molecules. A general theory is presented where the difficulties arising from the matching problem across an arbitrary boundary are avoided. The secular equation to determine the energy spectrum is obtained and the wave functions are calculated in all regions.