Computational Molecular Spectroscopy

ISBN-13: 9780471489986 / Angielski / Twarda / 2000 / 688 str.

Per Jensen; Philip R. Bunker; Per Jensen

Opis

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.

Recenzje

"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)

Spis treści

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.

Blurb

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.