ADDITIONAL COMMENTS ABOUT ATOMIC POLAR TENSORS. ETHYLENE AGAIN
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Abstract
Atomic polar $tensors^{1}$ have been calculated for ethylene, using infrared $intensities,^{2}$ of the fundamental vibrations for all ethylene isotopes. These values from experiment are compared with polar tensors calculated from an approximate ab initio quantum mechanical treatment, using a 4-31G Gaussian basis $set^{3}$ with the IBMOL-5 $program.^{4}$ It is hoped that the results provide nearly the final choice for the preferred values of the infrared intensity parameters for the ethylene molecule.
Description
$^{1}$ J. F. Blarge, J. Herranz, and J. Morcillo, Am, R. Soc. Esp. Fis. Quim, A57, 81 (1961); see also W, B, Person and J. H. Newton, J, Chem. Phys. 61, 1040 (1974).$^{2}$ R. C. Golike, I. M. Mills, W. B. Person, and B. Crawford, JR., J. Chem. Phys. 25, 1266 (1956).$^{3}$ R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys, 54, 724 (1971).$^{4}$ E. Clementi and J. Mehl, IBMOL 5 Program User's Guide, Publication RJ889, IBM Corporation (1971).We are grateful to the National Science Foundation (Research Grant No-MP574--21471) for financial support of this research.""
Author Institution: Department of Chemistry, University of Florida