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.
The localization tensor for the H2 molecule: Closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction
ANGELI, Celestino;
2013
Abstract
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.File in questo prodotto:
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