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:
Dipole moments and static dipole polarizabilities have been calculated for a number of small molecules using the linear combination of Gaussian-type orbitals-local spin density method. The effect of augmenting standard orbital basis sets with polarization functions has been investigated. A set of optimum ζd, for use in calculating polarizabilities, has been derived for the first-row atoms C, N, O, and F. The results of this optimized doubly polarized double-zeta basis set compare well with results obtained using a double-zeta basis set augmented by four even-tempered ζd polarization functions. The results of the optimized basis set, and a basis set augmented with only a single ζd polarization function derived from it, compare very favorably with those obtained from Møller-Plesset perturbation theory and with experimental data. They show a marked improvement on results obtained using standard Hartree-Fock self-consistent-field molecular orbital methods where no treatment of electron-correlation is included.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560430403
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