AB Initio Variational Calculations of Molecular Vibrational-Rotational Spectra

Book Description
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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