ISSN:
1432-2234
Keywords:
Local density approximation
;
Xα method
;
Ab initio SCF parametersα
;
Ab initio statistical parametersα
;
Electron binding energies
;
Transition state method
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Local exchange-correlation potential has been derived starting from the free electron gas model.Ab initio way of calculating the parameterα of the Xα method is presented. Self-consistent and statistical exchange-correlation parameters have been determined. The self-consistent parametersα have been used to calculate the electron binding energies of Neon, Argon and Krypton. We suggest using statistical exchange-correlation parameter in molecular calculations. The statistical exchange-correlation parameter has been applied to study the electron binding energies of the molecules H2O and HF. It is shown that the electron binding energies calculated with the self-consistent and the statistical parametersα show agreement with the experimental values.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01192231
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