Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems.

• Autores: Valerio Magnasco
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 85, Nº 12, 2008, págs. 1686-1691
• Idioma: inglés
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• Resumen

  • Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H2+, H2, He2+, He2 gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region. Correct bond lengths and about 85% of the experimental bond energies are obtained, giving a satisfactory first account of 1-electron (H2+), 2-electron (H2), 3-electron (He2+) chemical bonds and an adequate description of the corresponding Pauli repulsion in He+He.