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

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

The hydrogen molecules H _2 and ${{\left( {{H}_{2}} \right)}_{2}}$ are analyzed with electronic correlations taken into account between the $1s$ electrons in an exact manner. The optimal single-particle Slater orbitals are evaluated in the correlated state of H _2 by combining their variational dete...

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Bibliographic Details
Main Authors: Andrzej P Kądzielawa, Agata Bielas, Marcello Acquarone, Andrzej Biborski, Maciej M Maśka, Józef Spałek
Format: Article
Language:English
Published: IOP Publishing 2014-01-01
Series:New Journal of Physics
Subjects:
hydrogen molecules
electron-proton coupling for hydrogen molecule
electronic correlations for hydrogen molecule
intermolecular hopping and interaction parameters
71.10.Fd
31.15.V-
Online Access:https://doi.org/10.1088/1367-2630/16/12/123022

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