Computational molecular spectroscopy


Computational molecular spectroscopy

edited by Per Jensen and Philip Bunker

J. Wiley, c2000

大学図書館所蔵 件 / 20



Includes bibliographical references and index



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. aeo Provides a collection of material from different areas of theoretical chemistry and physics. aeo Bridges the gap between traditional quantum chemistry and experimental molecular spectroscopy.


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. Csaszar, 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.

「Nielsen BookData」 より