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Regularities in calculated dipole moment derivatives of first row diatomic hydrides

Authors: Roy E. Bruns; Willis B. Person;

Regularities in calculated dipole moment derivatives of first row diatomic hydrides

Abstract

Calculated dipole moment derivatives from CNDO/2 wavefunctions for the first row diatomic hydride (XH) molecules are compared with the derivatives calculated by Cade and Huo from a near Hartree-Fock calculation. In making this comparison, a remarkably simple straight-line relationship is found to exist between these dipole moment derivatives and the atomic members (Zx) of the X atoms. In the CNDO framework, this linear relationship is due to a nearly linear relationship between q1 (the equilibrium charge on each atom in XH) and Zx. Finally, the results from the CNDO/2 and Hartree-Fock calculations of ∂p/∂R are compared with the values from INDO and CNDO/2D calculations.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
8
Average
Top 10%
Top 10%
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