Premium
Construction of linearly independent relativistic symmetry orbitals for finite double‐point groups including time reversal symmetry
Author(s) -
Meyer J.
Publication year - 1988
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.560330505
Subject(s) - linear combination of atomic orbitals , atomic orbital , physics , formalism (music) , molecular orbital , symmetry (geometry) , symmetry operation , quantum mechanics , basis (linear algebra) , molecular symmetry , symmetry group , slater type orbital , mathematical physics , mathematics , molecule , geometry , art , musical , visual arts , electron
Abstract A formalism is developed for the construction of relativistic symmetry‐adapted molecular basis functions under consideration of time reversal invariance. The theory is applicable to the finite double point groups C n , C nh , S n , C nv , D n , D nd , D nh , T , T h , T d , O , and O h . It is based on the LCAO method. A projection operator technique is employed to construct molecular symmetry orbitals from atomic orbitals. The search for linearly independent basis function is simplified by means of group theoretical considerations.