CALCULATIONS OF VIBRATIONAL ROTATIONAL STRENGTHS
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Date
1987
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Calculations of vibrational rotational strengths using the multiple equations discussed in the previous paper at the SCF level are reported for a range of small, chiral molecules including NHDT, $NH_{2}.NH_{2}$ and trans-dideuteriocyclopropane. The basis set and origin dependence of the results and their accuracy relative to the Hartree-Fock limit are discussed. The relataive accuracies of different equations for rotational strengths are compared. The degree to which the P.RxP, FPC and CO equations are reliable approximations is examined.
Description
Author Institution: Department of Chemistry, University of Southern California; Department of Theoretical Chemistry, Cambridge University; Dipartimento Di Chimica, Universita Degli Studi Di Modena