9783540574651 - Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra (Lecture Notes in Chemistry, Band 61) von Searles, Debra J.; Nagy-Felsobuki, Ellak I.... (3 Ergebnisse)

Zustand: New. In.

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 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.