ISBN: 9783540574651 - ab initio variational calculations of molecular vibrational-rotational spectra (lecture notes in chemistry, band 61) (3 Ergebnisse)

Zustand: New. In English.

Paperback. Zustand: Brand New. 1993 edition. 204 pages. 9.25x6.10x0.43 inches. In Stock.

Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - This monograph deals with ab initio variational calculationsof vibrational-rotational spectra of bent triatomic molecules. It gives a comprehensive derivation of the Eckart-Watson Hamiltonian in terms of a 'f' coordinate system. The derived Hamiltonian is in the most general formand so isshown to collapse to C2v and D3h rectilinear Hamiltonians.Concommitant with the derived Hamiltonians, a complete solution algorithm of the nuclear Schr dinger equation is detailed. The eigenfunctions of numerical finite-element solutions of three one-dimensional Schr dinger equations are spliced together to form configurational trial basis functionsfor the variational solution of the three-dimensional vibrational problem. These solutions, together with the symmetrictop eigenfunctions, span the full vibrational-rotational Hamiltonian. Examples of variational solutions of the full vibrational-rotational Hamiltonians are given throughout thetext.From the contents:Historical Review, Nuclear Motion, Discrete Potential EnergySurfaces, Potential Energy Functions, Finite-elementSolution of One-Dimensional Schr dinger Equations, NuclearSchr dinger Formulation for Bent Triatomic Systems, SolutionAlgorithm and Integral Evaluation, Dipole Moment Surfacesand Radiative Properties, Applications to Bent TriatomicMolecules.…