Mass derivatives of molecular parameters and distortions in r(²)m structures

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DOIResolve DOI: http://doi.org/10.1006/jmsp.2001.8308
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TypeArticle
Journal titleJournal of Molecular Spectroscopy
Volume207
Issue1
Pages1624; # of pages: 9
AbstractExpressions are derived for the derivatives of various molecular vibration-rotation parameters with respect to atomic masses. These are applied to determine an expression for the mass derivatives of the zero-point moments of inertia, and hence the theoretical substitution coordinates. It is then possible to calculate the distortions in structures determined by means of the r(²)m method. The latter agree well with the distortions found in r(²)m fits of synthetic data.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12328405
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Record identifier66d281dc-a481-4a8e-a5e4-1afbd66051ed
Record created2009-09-10
Record modified2016-05-09
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