Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra

ISBN-13: 9783540574651 / Angielski / Miękka / 1993 / 190 str.

Debra J. Searles;Ellak I.v. Nagy-Felsobuki

Opis

This monograph deals with ab initio variational calculations of 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.

Spis treści

I. Historical Review.- II. Nuclear Motion.- III. Discrete Potential Energy Surfaces.- IV. Potential Energy Functions.- V. Finite-Element Solution of One-Dimensional Schrödinger Equations.- VI. Nuclear Schrödinger Formulation for Bent Triatomic Systems.- VII. Solution Algorithm and Integral Evaluation.- VIII. Dipole Moment Surfaces and Radiative Properties.- IX. Applications to Bent Triatomic Molecules.