Computational Molecular Spectroscopy

Per Jensen (Edited by), P Jensen (Author), Philip R. Bunker (Edited by)

9780471489986, Wiley

Hardback, published 13 September 2000

688 pages
25.8 x 17.4 x 4 cm, 1.304 kg

"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)

Aus diesem Band erfahren Sie, wie man moderne computergestützte Rechenmethoden zur Vorhersage hochaufgelöster Molekülspektren anwendet und dadurch dem Spektroskopiker bei der Interpretation und Zuordnung experimenteller Spektren hilft. Durch die ausgewogene Mischung von Beiträgen aus der theoretischen Chemie und Physik bietet sich ein aussagefähiger Überblick über das Gesamtgebiet. (10/00)

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.

Subject Areas: Chemistry [PN]