Electronic Resource
Springer
Theoretical chemistry accounts
47 (1978), S. 205-216
ISSN:
1432-2234
Keywords:
Electric field variant Gaussian orbitals
;
Molecular polarizabilities
;
Molecular dipole moments
;
SCF perturbation theory
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The electric field variant (EFV) Gaussian basis sets of double-zeta (2-ζ) quality are used for the calculation of the electric dipole polarizabilities of diatomic molecules in the Hartree-Fock approximation. The explicit external electric field dependence of the GTO basis set, introduced according to the method described in Part I of this series, is shown to account for the major portion of the electric field induced deformation of the wavefunction. The Polarizabilities obtained in the present calculations are quite close to the best Hartree-Fock results. The deviations from near-Hartree-Fock values amount to 3–8 per cent for the parallel component and to 10–15 per cent for the perpendicular one. It was also shown that the same method leads simultaneously to a considerable improvement of the dipole moments.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00577162
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