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The hydrogen atom in the hydrogen molecule
Author(s) -
Adams William H.,
Clayton Meredith M.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560280832
Subject(s) - wave function , atomic physics , hydrogen atom , atom (system on chip) , molecule , hydrogen , atoms in molecules , chemistry , electron , hydrogen molecule , physics , quantum mechanics , group (periodic table) , embedded system , computer science
Accurate two‐electron wavefunctions which are localized in the sense that they are least distorted from a product of hydrogen atom wave functions, have been calculated for the X , 1 ∑ + and the b 3 ∑ + states of H 2 at nuclear separations of 1.0 to 4.0 bohrs. The calculations were done in the full configuration interaction approximation. These localized wavefunctions have been used as the basis for an analysis of the interaction energies in the manner of Heitler and London. The analysis shows the importance of the exchange energy for bonding. In addition, the localized wavefunctions have been used to define and calculate the densities of the H atoms in the molecule and to define an electronic exchange density. Contour plots of the densities are used to show how the atoms adjust to the molecular environment and how these changes are reinforced by exchange to give the molecular electronic density.