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Computational Molecular Spectroscopy

Per Jensen (Editor), Philip R. Bunker (Editor)
ISBN: 978-0-471-48998-6
686 pages
November 2000
Computational Molecular Spectroscopy (0471489980) cover image

Description

This book describes the use of modern computational methods in predicting high resolution molecular spectra, which allows the experimental spectroscopist to interpret and assign real spectra.
* Offers a comprehensive treatment of modern computation techniques.

* Provides a collection of material from different areas of theoretical chemistry and physics.

* Bridges the gap between traditional quantum chemistry and experimental molecular spectroscopy.
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Table of Contents

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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Reviews

"Twenty studies bridge the gaps between traditional quantum chemistry...theoretical high-resolution spectroscopy..and molecular dynamics..." (SciTech Book News, Vol. 25, No. 2, June 2001)

"...a valuable source of information..." (Angewandte Chemie International Edition, Vol. 42, No. 1, January 3, 2003)

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