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Relativistic symmetry orbitals for the double groups C 2 v , C ∞ v , D ∞ h , and O h
Author(s) -
Rosén Arne
Publication year - 1978
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.560130406
Subject(s) - linear combination of atomic orbitals , atomic orbital , symmetry (geometry) , molecular orbital , physics , atomic physics , relativistic quantum chemistry , eigenvalues and eigenvectors , slater type orbital , chemistry , quantum mechanics , molecule , electron , geometry , mathematics
Relativistic symmetry orbitals are given for molecular LCAO calculations for the double groups: C 2 v , C ∞ v , D ∞ h , and O h (6‐fold) coordination. The atomic orbitals used in the LCAO are of the four component form. A discussion of the comparison between nonre ativistic and relativistic molecular eigenvalues is presented.