Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra

Name: Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra
SKU: 13902088
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Lecture Notes in Chemistry

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Description

This monograph deals with ab initio variational calculations of vibrational-rotational spectra of bent triatomic molecules. It gives a comprehensive derivation of the Eckart-Watson Hamiltonian in terms of an "f" co-ordinate system. The derived Hamiltonian is in the most general form and so is shown to collapse to C2v and D3h rectilinear Hamiltonians. Concommitant with the derived Hamiltonians, a complete solution algorithm of the nuclear Schrodinger equation is detailed. The eigenfunctions of numerical finite-element solutions of three one-dimensional Schrodinger equations are spliced together to form configurational trial basis functions for the variational solution of the three-dimensional vibrational problem. These solutions, together with the symmetric top eigenfunctions, span the full vibrational-rotational Hamiltonian. Examples of variational solutions of the full vibrational-rotational Hamiltonians are given throughout the text.

Release date Australia

December 20th, 1993

Author

Audiences

Postgraduate, Research & Scholarly
Professional & Vocational

Illustrations

22 Illustrations, black and white; IX, 190 p. 22 illus.

Pages

190

Series

Lecture Notes in Chemistry

Dimensions

155x235x11

ISBN-13

9783540574651

Product ID

13902088

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