title: The localization tensor for the H2 molecule: closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction.
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.
authors: Dipartimento di Chimica, Università di Ferrara, Via Borsari 46, I-44121 Ferrara, Italy. anc@unife.it
authors: Celestino
authors: C
authors: Angeli
authors: Gian Luigi
authors: GL
authors: Bendazzoli
authors: Stefano
authors: S
authors: Evangelisti