ISSN:
1432-2234
Keywords:
Charge-localized orbitals
;
Frost-localized orbitals
;
Dipole moments
;
Quadrupole moments
;
Polarizabilities
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Two methods of localization of Frost-model molecular orbitals are considered, both of which are extremely easy to apply, requiring the evaluation of only one-election integrals. The chargelocalization criterion can be used with any single-determinant wavefunction, but when applied to the Frost model it yields similar orbitals to those got by orthonormalizing the basis of floating spherical gaussians, while maintaining their localized feature. Properties of charge-localized orbitals are calculated for NH3, H2O, CH4, C2H6.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00547782
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