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Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra (Lecture Notes in Chemistry)-D. Searles, E. Von Nagy-Felsobuki

  • Title: Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra (Lecture Notes in Chemistry)
  • Author: D. Searles, E. Von Nagy-Felsobuki
  • Released: 1993-12-01
  • Language:
  • Pages: 0
  • ISBN: 0387574654
  • ISBN13: 978-0387574653
  • ASIN: 0387574654

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This monograph deals with ab initio variational calculations of 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 form and so is shown to collapse to C2v and D3h rectilinear Hamiltonians. Concommitant with the derived Hamiltonians, a complete solution algorithm of the nuclear Schrödinger equation is detailed. The eigenfunctions of numerical finite-element solutions of three one-dimensional Schrödinger equations are spliced together to form configurational trial basis functions for the variational solution of the three-dimensional vibrational problem. These solutions, together with the symmetric top eigenfunctions, span the full vibrational-rotational Hamiltonian. Examples of variational solutions of the full vibrational-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 Schrödinger Equations, Nuclear Schrödinger Formulation for Bent Triatomic Systems, Solution Algorithm and Integral Evaluation, Dipole Moment Surfaces and Radiative Properties, Applications to Bent Triatomic Molecules.
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