$H_2$ and $(H_2)_2$ molecules with an ab initio optimization of wave functions in correlated state: Electron-proton couplings and intermolecular microscopic parameters

Andrzej P. Kądzielawa; Agata Bielas; Marcello Acquarone; Andrzej Biborski; Maciej M. Maśka; Józef Spałek

doi:10.1088/1367-2630/16/12/123022

paper

$H_{2}$ and $(H_{2})_{2}$ molecules with an ab initio optimization of wave functions in correlated state: Electron-proton couplings and intermolecular microscopic parameters

arXiv:1405.1577 · doi:10.1088/1367-2630/16/12/123022

Abstract

The hydrogen molecules $H_{2}$ and $(H_{2})_{2}$ are analyzed with electronic correlations taken into account between the $1 s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_{2}$ by combining their variational determination with the diagonalization of the full Hamiltonian in the second-quantization language. All electron--ion coupling constants are determined explicitly and their relative importance is discussed. Sizable zero-point motion amplitude and the corresponding energy are then evaluated by taking into account the anharmonic contributions up to the ninth order in the relative displacement of the ions from their static equilibrium value. The applicability of the model to the solid molecular hydrogen is briefly analyzed by calculating intermolecular microscopic parameters for $2 \times H_{2}$ rectangular configurations.

14 pages, 14 figures, 6 tables

H2​ and (H2​)2​ molecules with an ab initio optimization of wave functions in correlated state: Electron-proton couplings and intermolecular microscopic parameters

Abstract

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$H_{2}$ and $(H_{2})_{2}$ molecules with an ab initio optimization of wave functions in correlated state: Electron-proton couplings and intermolecular microscopic parameters