Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
86 (1987), S. 4531-4540
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A method for the construction and classification of single-electron molecular orbitals and spin orbitals by applying the theory of a fiber bundle has been developed. The molecule is described in terms of the vector bundle with the set of labels of constituent atoms and a space of atomic orbitals being respectively the base and a standard fiber. The configuration space of the molecule is that of all cross sections of this fiber bundle. It has been demonstrated that the factorization of the molecular symmetry group action in the space of all cross sections into the positional and one-center factor representations allows one to obtain some new classification indices related to these factors. In some important cases it yields a unique classification scheme of molecular orbitals, based entirely on the symmetry group of the molecule.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.452729
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