Semiempirical redn. factors calibrated on an empirical linear relationship between the square root of ground-state electronic energy and at. no. in the He isoelectronic series can be used to allow for interelectronic repulsion in calcns. of electronic energies of mol. systems. Depending on the type of wave function used, redn. factors can vary with mol. geometry. Results of such calcns. on H2 and He22+ are compared with qunatities derived from accurate Kolos-Roothaan potential curves (1961).

Semi-empirical calculations on the hydrogen molecule by a parameterization obtained from helium-like atomic systems / Fisicaro, Emilia; L., Oleari. - In: ACTA NATURALIA DE L'ATENEO PARMENSE. - ISSN 0392-419X. - 14:(1981), pp. 531-540.

Semi-empirical calculations on the hydrogen molecule by a parameterization obtained from helium-like atomic systems

FISICARO, Emilia;
1981-01-01

Abstract

Semiempirical redn. factors calibrated on an empirical linear relationship between the square root of ground-state electronic energy and at. no. in the He isoelectronic series can be used to allow for interelectronic repulsion in calcns. of electronic energies of mol. systems. Depending on the type of wave function used, redn. factors can vary with mol. geometry. Results of such calcns. on H2 and He22+ are compared with qunatities derived from accurate Kolos-Roothaan potential curves (1961).
1981
Semi-empirical calculations on the hydrogen molecule by a parameterization obtained from helium-like atomic systems / Fisicaro, Emilia; L., Oleari. - In: ACTA NATURALIA DE L'ATENEO PARMENSE. - ISSN 0392-419X. - 14:(1981), pp. 531-540.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2427022
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