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:
Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein-Nesbet and Möller-Plesset versions. Hückel and SCF-LCAO-MO are used alternatively as a basis. The Möller-Plesset-SCF-LCAO-MO calculation appears well related to experimental values.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560060303
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