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Calculation of the energy states in a general molecular potential model a new MSW approach
Author(s) -
Scheire L.,
Phariseau P.
Publication year - 2009
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.560090816
Subject(s) - potential energy , coupled cluster , energy (signal processing) , cluster (spacecraft) , physics , cluster expansion , statistical physics , matching (statistics) , wave function , molecule , quantum mechanics , mathematics , computer science , statistics , programming language
Abstract A new MSW approach for the calculation of the energy states in a general molecular potential model is discussed. A general theory is presented where the difficulties arising from the matching problem across the arbitrary boundaries are avoided. The secular equation to determine the energy spectrum of the molecule or atomic cluster is obtained and the wave functions are calculated in all characteristic regions.