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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Canadian Journal of ...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Canadian Journal of Chemistry
Article . 1999 . Peer-reviewed
License: CSP TDM
Data sources: Crossref
Canadian Journal of Chemistry
Article . 1999 . Peer-reviewed
Data sources: Crossref
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Modelling and calculation of dipole moment functions for XH bonds

Authors: Christopher D. Daub; Bryan R. Henry; Martin L. Sage; Henrik G. Kjaergaard;

Modelling and calculation of dipole moment functions for XH bonds

Abstract

Two studies of aspects of modelling dipole moment functions of XH bonds in small molecules for use in calculating overtone intensities have been undertaken. The first study deals with the fitting of ab initio calculations of the dipole moment at discrete points to a functional form. The two methods that are compared are the use of least-squares regression and the use of interpolating polynomials. The interpolating polynomial method is deemed superior due to its greater efficiency in terms of the number of points necessary to obtain reasonable results. The second study attempts to explain the indifference of calculated overtone intensities to the inclusion of electron correlation in the ab initio calculation of the dipole moment function. It is found that in most cases the influence of electron correlation can be modelled as a function with a very small matrix element, which results in a very small contribution to the overtone intensity.Key words: dipole moment function, vibrational overtone intensities, electron correlation, ab initio 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!
15
Average
Average
Average
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