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:
This paper analyzes the use of electric-field-variant (EFV) atomic orbitals in calculations of molecular polarizabilities using the finite field approximation. It is shown that, in the absence of an external electric field, the optimal positions of the orbital centers which minimize the total energy are already shifted with respect to the atomic sites and that these optimal positions constitute a better starting point to compute molecular polarizabilities by the finite field method. The technique is applied to the hydrogen molecule and to the alkane series CnH2n+2, n = 1, 2, 3, 4, 5, 6 in the framework of a floating spherical gaussian orbital-EFV basis.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340868
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