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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 47, 1982 - Issue 6
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Original Articles

A variational method for the calculation of vibrational levels of any triatomic molecule

S. Carter Department of Chemistry, University of Reading, Whiteknights, Reading, RG6 2AD, England
&
N.C. Handy Department of Chemistry, University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, England
Pages 1445-1455 | Received 04 Jun 1982, Accepted 07 Sep 1982, Published online: 22 Aug 2006
 
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Abstract

Assuming that the potential energy surface is known, a variational method is presented for the determination of vibrational frequencies which is suitable for any triatomic molecule. The harniltonian is expressed as a function of two bond lengths and the included angle. The expansion functions are products of either Morse oscillator functions or harmonic oscillator functions for the stretching vibrations and spherical harmonics for the bending vibration. Results are presented for linear, quasilinear and bent molecules.

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