Computational Molecular Spectroscopy

Zusatztext "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) Informationen zum Autor Per Jensen and Philip R. Bunker are the authors of Computational Molecular Spectroscopy, published by Wiley. Klappentext 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) Zusammenfassung 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. aeo Offers a comprehensive treatment of modern computation techniques. Inhaltsverzeichnis 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....

Product details

• Authors: Jensen, P Jensen, Patsy Jensen, Per Jensen, Per (Bergische Universitygesamthochschule Jensen, Per (Bergische University-Gesamthochschule Jensen, Per Bunker Jensen, JENSEN PER BUNKER P R
• Assisted by: Philip R Bunker (Editor), Philip R. Bunker (Editor), Philip R. (Steacie Institute for Molecular Sciences Bunker (Editor), Pe Jensen (Editor), Per Jensen (Editor), Per (Bergische University—Gesamthochschule Wuppertal Jensen (Editor), Jensen Per (Editor), R Bunker (Editor), R Bunker (Editor)
• Publisher: Wiley, John and Sons Ltd
• Languages: English
• Product format: Hardback
• Released: 13.09.2000
• EAN: 9780471489986
• ISBN: 978-0-471-48998-6
• No. of pages: 688
• Subjects: Natural sciences, medicine, IT, technology > Chemistry > Physical chemistry; Chemie, Physikalische Chemie, Spektroskopie, chemistry, spectroscopy, Physical Chemistry, Quantenchemie