The localization tensor for the H2 molecule: Closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2013

The localization tensor for the H2 molecule: Closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction

Résumé

A closed analytical formula for the localization tensor of the Heitler-London and related wavefunctions of the hydrogen molecule is given. For the wavefunctions with a well defined nature, the various contributions of the analytical expressions can be interpreted in simple terms. The results are then compared with full configuration interaction calculations, showing that the main contributions to the localization tensor for the ground state wavefunction are caught by the very simple wavefunctions here considered.
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Dates et versions

hal-00874085 , version 1 (17-10-2013)

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Celestino Angeli, Gian Luigi Bendazzoli, Stefano Evangelisti. The localization tensor for the H2 molecule: Closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction. Journal of Chemical Physics, 2013, 138 (5), pp.054314/1-054314/9. ⟨10.1063/1.4789493⟩. ⟨hal-00874085⟩
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