An edition of Computational molecular spectroscopy
(2000)
Computational molecular spectroscopy
by Philip R. Bunker
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Table of Contents
The Born-Oppenheimer approximation / Philip R. Bunker and Per Jensen
Ab initio determination of accurate ground electronic state potential energy hypersurfaces for small molecules / Attila G. Császár ... [et al.]
Symmetry adapted perturbation theory applied to the computation of intermolecular forces / Robert Moszynski, Paul E.S. Wormer and Ad van der Avoird
The structure and electronic states of transition metal molecules and cluster compounds by means of DFT calculations and ZEKE spectroscopy / Attila Bérces, Marek Z. Zgierski and Dong-Sheng Yang
Ab initio calculations of excited state potential functions / Robert J. Buenker ... [et al.]
Relativistic effects in the calculation of electronic energies / Bernd Artur Hess and Christel Maria Marian
The ab initio calculation of molecular properties other than the potential energy surface / Stephan P.A. Sauer and Martin J. Packer
Perturbation theory, effective Hamiltonians and force constants / Kamil Sarka and Jean Demaison
Variational calculations of rotation-vibration spectra / Jonathan Tennyson
Highly excited states and local modes / Lauri Halonen
The vibrational self-consistent field approach and extensions : method and applications to spectroscopy of large molecules and clusters / R. Benny Gerber and Joon O. Jung
The calculation of rotation-vibration energies for molecules with large amplitude vibrations / Jan Makarewicz
Rearrangements and tunneling splittings of small water clusters / David J. Wales
Vibronic energies and the breakdown of the Born-Oppenheimer approximation in diatomic molecules : adiabatic and diabatic representations / David R. Yarkony
The Renner effect / Per Jensen, Gerald Osmann and Philip R. Bunker
The Renner-Teller effect : the effective Hamiltonian approach / John M. Brown
Spin-orbit coupling and the Jahn-Teller effect : vibronic and spin-vibronic angular momenta / Timothy A. Barckholtz and Terry A. Miller
Semiclassical resonance approximations and wavepacket techniques / Mark S. Child
Forming superposition states / Tamar Seideman
Ab initio molecular dynamics / John S. Tse and Roger Rousseau
Edition Notes
Includes bibliographical references and index
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| July 28, 2020 | Edited by MARC Bot | import existing book |
| March 10, 2019 | Created by MARC Bot | import existing book |