A VISUALIZATION OF NORMAL COORDINATES, APPLIED TO CORRECTED BOND MOMENT DERIVATIVES FOR $C_{2}H_{4}$ AND $F_{2}CO$

Newton, James H.; Sanchez, Gustavo E.; Person, Willis B.

A VISUALIZATION OF NORMAL COORDINATES, APPLIED TO CORRECTED BOND MOMENT DERIVATIVES FOR $C_{2}H_{4}$ AND $F_{2}CO$

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Date

1972

Authors

Newton, James H.

Sanchez, Gustavo E.

Person, Willis B.

Publisher

Ohio State University

Abstract

Visualization of the complete set of possible dipole moment derivatives for ethylene, by the method described by Person and $C r a w f o r d 1$ , permits us to determine the quality of our knowledge of these parameters. In particular, it is possible to discuss the apparent discrepancy between the calculated values of these derivatives using CNDO approximate $w a v e f u n c t i o n s 2$ and the experimentally determined $v a l u e s 3$ , $r e c a l c u l a t e d 4$ with a corrected set of normal $c o o r d i n a t e s . 5$ Another application of this procedure is made to the results for $F 2 C O$ , in order to illustrate its general utility. We are grateful to the National Science Foundation (Grant No. GP-17818) for support of this work.

Description

$1$ W. B. Person and B. Crawford, JR., J. Chem. Phys., 26, 1295 (1957). $2$ G. A. Segal and M. L. Klein, ibid., 47, 4236 (1967): T. P. Lewis and I. W. Levin, Theoret. Chim. Acta (Berl.) 19, 55 (1970). $3$ R. C. Golike, I. M. Mills, W. B. Person and B. Crawford, JR., J. Chem. Phys., 25, 1266 (1956). $4$ G. E. Sanchez, Ph. D. Thesis, University of Florida (1971). $5$ K. Machida, J. Chem. Phys., 44, 4186 (1966).""

Author Institution: Department of Chemistry, University of Florida

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http://hdl.handle.net/1811/9010

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1970-1979

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