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Relativistic molecular orbitals for the double group D 3 h
Author(s) -
Toivonen H. T.,
Pyykkö P.
Publication year - 1977
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.560110412
Subject(s) - atomic orbital , linear combination of atomic orbitals , slater type orbital , molecular orbital theory , molecular orbital , symmetry (geometry) , physics , group (periodic table) , natural bond orbital , variety (cybernetics) , atomic physics , complete active space , center (category theory) , chemistry , quantum mechanics , crystallography , electron , geometry , mathematics , molecule , statistics
Relativistic symmetry orbitals are given for the double group D 3 h . For atomic orbitals at the symmetry center a general expression is presented. The atomic orbitals of the s , p ½ , and p 3/2 variety outside the center are also considered. The representation matrices are given in explicit form.

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