IMPROVEMENTS IN THE VIBRATION INTERVAL PREDICTIONS FOR $H_{3}^{+}$

Carney, G. D.; Adler-Golden, S. M.

IMPROVEMENTS IN THE VIBRATION INTERVAL PREDICTIONS FOR $H_{3}^{+}$

Files

1985-TE-07.jpg (66.25 KB)

Date

1985

Authors

Carney, G. D.

Adler-Golden, S. M.

Publisher

Ohio State University

Abstract

This study reports an excellent least squares curve fit of Dykstra and Swope’s ab-initio $H 3 +$ potential energy $s u r f a c e 1$ . The curve fit function is a sixth degree symmetry adapted polynominal expressed in the variables $ρ i −(R i − R e q) R i$ with equilibrium bond length $R e q$ and instantaneous bond lengths $R i$ . Vibration energies are determined using variational methods, and the theoretical and available experimental excitation energies for $H 3 +, D 3 +, H 2 D +$ , and $D 2 H +$ agree to within $2 c m −1$ .

Description

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

Author Institution: Department of Chemistry, Allegheny College; Department of Chemistry, Spectral Science Incorp.

URI

http://hdl.handle.net/1811/12249

Collections

Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989

Full item page

Knowledge Bank