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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 57, 1986 - Issue 1
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Original Articles

An efficient procedure for the calculation of the vibrational energy levels of any triatomic molecule

S. Carter Department of Chemistry, University of Reading, Reading, RG6 2AD, England
&
N.C. Handy University Chemical Laboratory, Lensfield Road, Cambridge, CB2, 1EW, England
Pages 175-185 | Received 29 Aug 1985, Accepted 19 Sep 1985, Published online: 23 Aug 2006
 
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Abstract

It is often desirable to determine the parameters of an analytical representation of a molecular potential energy surface by a least squares fit of the vibrational energy levels to experimental values. The variational method is the only accurate method to obtain these levels, and this paper describes our most efficient procedure for the construction of the hamiltonian matrix. Applications of the procedure to CO2 and SO2 are described. Advances made in reducing the size of the variational problem are also discussed.

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