Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra (Paperback)

Language: English

Published by Springer-Verlag Berlin and Heidelberg GmbH & Co. KG, Berlin, 1993

3540574654 / 9783540574651

Series: Book 7 of 33 - Lecture Notes in Chemistry

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Paperback. 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. This Hamiltonian is useful for molecules containing massive nuclei and moreover, has been extremely useful in interpreting the rovibrational spectra of small molecules. Shipping may be from multiple locations in the US or from the UK, depending on stock availability.…

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Title
Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra (Paperback)
Author
Debra J. Searles
Publisher
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG, Berlin
Publication year
1993
Condition
new
Binding
Paperback
Language
English
ISBN 10
3540574654
ISBN 13
9783540574651
Series
Book 7 of 33: Lecture Notes in Chemistry

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