AB-INITIO QUARTIC FORCE FIELDS IN DIMENSIONLESS NORMAL COORDINATES FOR $H_{3}^{+}$

Carney, G. D.; Lesseski, D.

AB-INITIO QUARTIC FORCE FIELDS IN DIMENSIONLESS NORMAL COORDINATES FOR $H_{3}^{+}$

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Date

1985

Authors

Carney, G. D.

Lesseski, D.

Publisher

Ohio State University

Abstract

This study determines molecular potential functions as quartic polynominals in dimensionless rectilinear normal coordinates $q i$ for molecules $H 3 +, D 3 + T 3 +, H 2 D +, D 2 H +, H 2 T +, T 2 H +, D 2 T +$ , and $T 2 D +$ . The force constants are obtained by numerical differentation of an accurate least squares curve fit of Dykstra and Swope’s $H 3 +$ ab-initio potential $s u r f a c e . 1$ The curve fit function is a 6th degree symmetry adapted polynominal function expressed in the variables $ρ i =(R i − R e q / R i$ with $R e q =$ equilibrium bond length and $R 1 =$ instantaneous bond length.

Description

$1$ C, E. Dykstra and W. C. Swope, J. Chem. Phys. 70, 1 (1979)

Author Institution: Department of Chemistry, Allegheny College

URI

http://hdl.handle.net/1811/12060

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989

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