Computational Molecular Spectroscopy

  • ID: 2175642
  • Book
  • 686 Pages
  • John Wiley and Sons Ltd
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Theoretical molecular spectroscopy has been the subject of intense activity in the last decade as a result of the increasing availability of powerful computers. Computational Molecular Spectroscopy is the first book ever to provide a comprehensive treatment of modern compuational techniques for predicting/interpreting molecular spectra.

Comprised essentially of four main parts, the book is a must for research workers in high resolution molecular spectroscopy and in quantum chemistry. It is also highly useful to undergraduate and postgraduate students of physics and chemistry, who are just starting out in the field.

The four main areas covered include:

∗ Ab initio calculation of potential energy surfaces and other electronic properties of molecules

∗ Perturbation–theory–based and variational approaches to the calculation of spectroscopic data

∗ Theory of calculating rovibronic energies, including the Renner and Jahn–Teller effects

∗ Special topics of high current interest: highly excited states and local modes, semi–classical approaches, time–dependent phenomena, and the Carr–Parrinello approach.
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Partial table of contents:

The Born–Oppenheimer Approximation (P. Bunker & P. Jensen).

ELECTRONIC STATES.

Ab Initio Determination of Accurate Ground Electronic State Potential Energy Hypersurfaces for Small Molecules (A. Császár, et al.).

Symmetry Adapted Perturbation Theory Applied to the Computation of Intermolecular Forces (R. Moszynski, et al.).

The Ab Initio Calculation of Molecular Properties Other than the Potential Energy Surface (S. Sauer & M. Packer).

ROTATION–VIBRATION STATES.

Perturbation Theory, Effective Hamiltonians and Force Constants (K. Sarka & J. Demaison).

Variational Calculations of Rotation–Vibration Spectra (J. Tennyson).

ROVIBRONIC STATES AND THE BREAKDOWN OF THE BORN–OPPENHEIMER APPROXIMATION.

The Renner Effect (P. Jensen, et al.).

The Renner–Teller Effect: The Effective Hamiltonian Approach (J. Brown).

DYNAMICS.

Forming Superposition States (T. Seideman).

Ab Initio Molecular Dynamics (J. Tse & R. Rousseau).

Index.
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Per Jensen
Philip R. Bunker
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