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The calculation of matrix elements for valence bond functions
Author(s) -
Shull Harrison
Publication year - 1969
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.560030411
Subject(s) - valence bond theory , modern valence bond theory , valence (chemistry) , generalized valence bond , computation , orthogonality , atomic orbital , simple (philosophy) , matrix (chemical analysis) , orbital hybridisation , computational chemistry , chemistry , mathematics , physics , quantum mechanics , algorithm , geometry , philosophy , epistemology , chromatography , electron
Pauling's formulas for the calculation of matrix elements for valence bond functions are derived using a simple substitutional process. The results generalize and simplify the formulas. In particular, the formulas do not depend upon orthogonality of atomic orbitals nor upon the nature of the choice of bond structures (canonical or not). The results are particularly adaptable to automatic computation.