Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra

Ellak I. V. Nagy-Felsobuki

ISBN 10: 3540574654 / ISBN 13: 9783540574651

Published by Springer Berlin Heidelberg, Springer Berlin Heidelberg, 1993

About this Item

Druck auf Anfrage Neuware - Printed after ordering - This monograph deals with ab initio variational calculationsof vibrational-rotational spectra of bent triatomic molecu- les. It gives a comprehensive derivation of the Eckart-Wat- son Hamiltonian in terms of a 'f' coordinate system. The de- rived Hamiltonian is in the most general formand so is shown to collapse to C2v and D3h rectilinear Hamiltonians. Concommitant with the derived Hamiltonians, a complete solu- tion algorithm of the nuclear Schr dinger equation is detai- led. The eigenfunctions of numerical finite-element soluti- ons of three one-dimensional Schr dinger equations are spli- ced together to form configurational trial basis functions for the variational solution of the three-dimensional vibra- tional problem. These solutions, together with the symmetric top eigenfunctions, span the full vibrational-rotational Ha- miltonian. Examples of variational solutions of the full vi- brational-rotational Hamiltonians are given throughout the text. From the 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.

Seller Inventory # 9783540574651

Bibliographic Details

• Title: Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra
• Publisher: Springer Berlin Heidelberg, Springer Berlin Heidelberg
• Publication Date: 1993
• Language: English
• ISBN 10: 3540574654
• ISBN 13: 9783540574651
• Binding: Taschenbuch
• Condition: Neu
• Dimensions: 235W x 155H x 12D millimeters 235 millimeters width by 155 millimeters height by 12 millimeters depth
• Weight: 318 grams

About this title

Synopsis

This work had its beginnings in the early 1980s at the University ofWollongong, with significant contributions from Dr. Margret Hamilton, Professors Peter G. Burton and Greg Doherty. The emphasis was to develop computer code to solve the nuclear Schrodinger problem. For bent triatomic molecules the project was fmally realized at the University of Newcastle a decade or so later, with the contribution from Ms. Feng Wan g. Aspects of this work are now taught in the quantum mechanics and electron spectroscopy courses at The University of Newcastle. Even now "complete" ab initio solutions of the time-independent SchrOdinger equation is not commonplace for molecules containing four atoms or more. In fact, when using the Eckart-Watson nuclear Hamiltonian a further restriction needs to be imposed; that is, the molecule is restricted to undergoing small amplitudes of vibration. This Hamiltonian is useful for molecules containing massive nuclei and moreover, has been extremely useful in interpreting the rovibrational spectra of small molecules. Nevertheless, a number of nuclear Hamiltonians that do not embed an equilibrium geometry have become well established and are extremely successful in interpreting rovibrational spectra of floppy molecules. Furthermore, solution algorithms vary greatly from research group to research group and it is still unclear which aspects will survive the next decade. For example, even for a triatomic molecule a general form of a potential function has not yet been uncovered that will generally interpolate with accuracy and precision ab initio discrete surfaces.