AB-INITIO QUARTIC FORCE FIELDS IN DIMENSIONLESS NORMAL COORDINATES FOR $H_{3}^{+}$
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Date
1985
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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 $surface.^{1}$ The curve fit function is a 6th degree symmetry adapted polynominal function expressed in the variables $\rho_ i = (R_{i} - R_{eq} /R_{i}$ with $R_{eq} =$ 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
Author Institution: Department of Chemistry, Allegheny College