Central-Field Approximation for the Electronic Wave Functions of Simple Molecules

The use of a central-field type of molecular orbital for the electronic wave functions of simple molecules has been investigated and application has been made to H2, H2O and CH4. Ionization potentials calculated with the use of these wave functions are generally in good agreement with experimental v...

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Bibliographic Details
Published in:The Journal of chemical physics 1957-02, Vol.26 (2), p.407-411
Main Authors: Funabashi, Koichi, Magee, John L.
Format: Article
Language:English
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Summary:The use of a central-field type of molecular orbital for the electronic wave functions of simple molecules has been investigated and application has been made to H2, H2O and CH4. Ionization potentials calculated with the use of these wave functions are generally in good agreement with experimental values. No empirical data have been used in these calculations except the known equilibrium dimensions of the molecules. Interactions of all electrons are included. Configuration interaction, however, is not used. Excitation potentials for H2O and CH4 are not in very good agreement with experimental values, which possibly means that configuration interaction cannot be neglected in such calculations.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1743310