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Symmetry aspects of diatomics‐in‐molecules (DIM) calculations: Construction of spin‐adapted bases
Author(s) -
Vojtík Jan
Publication year - 1985
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.560280506
Subject(s) - hamiltonian (control theory) , diatomic molecule , symmetry (geometry) , spin (aerodynamics) , physics , theoretical physics , molecule , symmetry operation , quantum mechanics , computational chemistry , computer science , mathematics , chemistry , thermodynamics , geometry , mathematical optimization
A new procedure for construction of spin‐adapted DIM bases is described. The procedure is based on the direct diagonalization approach, is quite general, and seems to be especially suited for computer implementation. The structure of the bases obtained by the procedure appears to be favorable for performing symmetry operations necessary in setting up the Hamiltonian matrices in semiempirical applications of the DIM method.