On the variation of the electric quadrupole moment with internuclear distance and the atom–diatom long-range electrostatic interaction energy

Literature Information

Publication Date 2000-02-07
DOI 10.1039/A908694C
Impact Factor 3.676
Authors

S. P. J. Rodrigues, A. J. C. Varandas


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Abstract

The electric quadrupole moment of several first-row diatomic hydrides has been calculated as a function of the internuclear distance. The calculated values have been fitted to a general analytical function which covers from the united-atom to the separated-atoms limits. A discussion on the atom–diatom electrostatic interaction energy is presented, and the validity of the classical optimized quadrupole moment method tested.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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