ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 Cn, Cnh, Sn, Cnv, Dn, Dnd, Dnh, T, Th, Td, O, and Oh. 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.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560330505
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