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General algorithm for calculating vibrational–librational states of a rigid molecule in an external potential. Application to benzene–water complexes
Author(s) -
Linse Per
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090509
Subject(s) - eigenvalues and eigenvectors , wave function , intermolecular force , molecule , function (biology) , benzene , basis (linear algebra) , computational chemistry , chemistry , physics , atomic physics , quantum mechanics , mathematics , geometry , organic chemistry , evolutionary biology , biology
Abstract A general algorithm of calculating the eigenstates of a rigid molecule trapped in an external potential is reported. The wave function and the potential are expanded about a common reference configuration. The expansion coefficients of the wave function are variationally determined. Contracted basis functions may be used to restrict the number of expansion coefficients. The use of the algorithm is illustrated by calculations of intermolecular eigenstates of benzene–water complexes.