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Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra : Lecture Notes in Chemistry - Debra J. Searles

Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra

Lecture Notes in Chemistry

Paperback ISBN: 9783540574651
Number Of Pages: 190

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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.

Contents: Historical Review.- Nuclear Motion.- Discrete Potential Energy Surfaces.- Potential Energy Functions.- Finite-element Solution of One-Dimensional Schr"dinger Equations.- Nuclear Schr"dinger Formulation for Bent Triatomic Systems, Solution Algorithm and Integral Evaluation.- Dipole Moment Surfaces and Radiative Properties.- Applications to Bent Triatomic Molecules.

ISBN: 9783540574651
ISBN-10: 3540574654
Series: Lecture Notes in Chemistry
Audience: General
Format: Paperback
Language: English
Number Of Pages: 190
Publisher: Springer-Verlag Berlin and Heidelberg Gmbh & Co. Kg
Country of Publication: DE
Dimensions (cm): 23.39 x 15.6  x 1.09
Weight (kg): 0.29