Debra J. Searles, Ellak I. von Nagy-Felsobuki

Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra

• Broschiertes Buch

Produktbeschreibung

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.

Produktdetails

• Lecture Notes in Chemistry
• Verlag: Springer, Berlin
• 1993
• Seitenzahl: 204
• Erscheinungstermin: 20. Dezember 1993
• Englisch
• Abmessung: 235mm x 155mm x 12mm
• Gewicht: 1g
• ISBN-13: 9783540574651
• ISBN-10: 3540574654
• Artikelnr.: 40729070

Inhaltsangabe

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.