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CNDO Calculation of Dipolehyphen;Moment Derivatives and Infrared Intensities of BF3

机译:CNDO Calculation of Dipolehyphen;Moment Derivatives and Infrared Intensities of BF3

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Dipolehyphen;moment derivatives, part;psol;part;Sj, have been calculated (according to the method of Segal and Klein) for the infraredhyphen;active symmetry species of BF3, using approximate wavefunctions from the CNDOsol;2 procedure of Pople and Segal. The results agree fairly closely with the experimental values determined by McKean. In an attempt to understand the calculatedpart; psol;part; Sjvalues more fully, we have analyzed them in terms of derivativeslpar;part; mgr;sol;part; rkrpar;with respect to the generalized internal coordinates,rk. The latter calculated derivatives have been further analyzed in order to deduce the magnitudes of the different factors contributing to the values ofpart; mgr;sol;part; rk.Comparison is made with corresponding values from the related F2CO molecule.

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