Computational Molecular Spectroscopy / Edition 1

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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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Editorial Reviews

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)

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

SciTech Book News
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...theoretical high-resolution spectroscopy...and molecular dynamics..."(SciTech Book News Vol. 25, No. 2 June 2001)
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 (
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Product Details

  • ISBN-13: 9780471489986
  • Publisher: Wiley
  • Publication date: 11/10/2000
  • Edition number: 1
  • Pages: 686
  • Product dimensions: 6.87 (w) x 10.14 (h) x 1.58 (d)

Table of Contents

Partial table of contents:

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


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).


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

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


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

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


Forming Superposition States (T. Seideman).

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


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