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Matrix elements of spin‐dependent one‐electron operators between bonded functions
Author(s) -
Manne Rolf,
Zerner Michael C.
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.560280816
Subject(s) - eigenfunction , operator (biology) , matrix (chemical analysis) , valence (chemistry) , spin (aerodynamics) , molecule , valence electron , electron , physics , operator matrix , chemistry , quantum mechanics , mathematics , pure mathematics , eigenvalues and eigenvectors , thermodynamics , chromatography , biochemistry , repressor , transcription factor , gene
Expressions are presented for the matrix elements of a general one‐electron spin‐dependent operator between bonded functions, i.e., eigenfunctions of total spin constructed with the help of valence‐bond or Rumer diagrams. These results should be useful, for example, for the introduction of the spin‐orbit operator in configuration interaction calculations of molecules.