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The quantum-mechanical calculation of force constants using rectilinear and curvilinear coordinates 

The quadratic CNDO force field of HCF3 

Authors: W. M. A. Smit a; F. A. Roos a
Affiliation:   a Analytical Chemistry Laboratory, State University of Utrecht, Utrecht, The Netherlands
DOI: 10.1080/00268977800102131
Publication Frequency: 24 issues per year
Published in: journal Molecular Physics, Volume 36, Issue 4 October 1978 , pages 1017 - 1023
Formats available: PDF (English)
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Abstract

The quantum-mechanical calculation of the molecular force field in rectilinear and curvilinear internal coordinate representation is discussed. A method to calculate curvilinear displacements is outlined. A formula is given to transfer the rectilinear cubic force field between isotopically related molecules. The quadratic CNDO/2 force field for CHF3 is presented in curvilinear and rectilinear coordinate representation in order to illustrate the influence of isotopic substitution and coordinate stepsize.
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