Computational Molecular Spectroscopy / Edition 1

by Per Jensen, Philip R. Bunker

Overview

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.

Product Details

ISBN-13:	9780471489986
Publisher:	Wiley
Publication date:	11/02/2000
Pages:	688
Product dimensions:	6.87(w) x 10.14(h) x 1.58(d)

About the Author

Per Jensen and Philip R. Bunker are the authors of Computational Molecular Spectroscopy, published by Wiley.

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.

Editorial 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)

From the Publisher

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)

SciTech Book News

Twenty studies bridge the gaps between traditional quantum chemistry, which is mainly concerned with calculating the electronic properties of molecules, theoretical high-resolution spectroscopy, traditionally concerned with calculating bound rovibronic states, and molecular dynamics, which looks at the time dependence of molecular processes. The four general themes are electronic states; rotation and vibration states; the Oppenheimer approximation of rovibronic states and the breakdown of the born, and dynamics. Readers are assumed to be researchers in those fields and in areas between them. Annotation c. Book News, Inc., Portland, OR (booknews.com)

Booknews