Advances in Quantum Chemistry, 48 book cover

Advances in Quantum Chemistry, 48

Jens Oddershede - Adventurer in Quantum Chemistry

Audience
Quantum chemists, physical chemists, physicists.

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Published: July 2005

Imprint: Academic Press

ISBN: 978-0-12-034848-0

Reviews

  • The target audience for this book is primarily quantum chemists and most of the articles in this volume assume prior familiarity with quantum chemical concepts and notation. Some among us will find this volume so useful that you will want to buy a personal desk copy. If you know what a polarization propagator is, then you might be in this group. If learning more about powerful tools for modeling molecular spectra and related response properties sounds interesting or useful to you, then you may wish to buy this volume."
    J.AM. CHEM. SOC, Vol, 128, no.10, 2006, Paul W. Ayers, McMaster University

Contents

  • 1. Bonding in the perchlorate anion and radical (J. Linderberg).
    2. Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3 (F. Pawłowski and Poul Jorgensen).
    3. Density of states and transmission in molecular transport junctions (Z. Bihary, M.A. Ratner).
    4. GW method for extended, periodic systems with a mixed slater-orbital/plane-wave basis and fourier transform techniques (H.J. Monkhorst).
    5. Orientational effects in energy deposition by protons in water (R. Cabrera-Trujillo et al.).
    6. Low-lying excited states of the hydrogen molecule in cylindrical harmonic confinement (J.M.H. Lo, M. Klobukowski).
    7. Interplay of classical and quantum mechanics in the theory of charged-particle stopping (P. Sigmund).
    8. Elliptic functions of the worst kind: non-linear quantization of the classical spherical pendulum (J.W. Perram, R. Smith).
    9. Theoretical NMR nJ(13C,13C) scalar couplings as probes to study diamagnetic ring currents in fullerenes (R.H. Contreras et al.).
    10. The dipole polarizability of F-in aqueous solution. A sequential Monte Carlo/Quantum Mechanics study (S. Canuto et al.).
    11. In search for the negative polarizabiliy states-the EF 1&Sgr;g1 state of hydrogen molecule (J. Komasa).
    12. On the usage of locally dense basis sets in the calculation of NMR indirect nuclear spin-spin coupling constants: vicinal fluorine-fluorine couplings (M. Sanchez et al.).
    13. Calculations of dipole and quadrupole polarizability radial functions for LiH and HF: A comparison of different linear response methods (I. Paidarová, S.P.A. Sauer).
    14. Rotation-vibration motion of pyramidal XY3 molecules described in the Eckart Frame: the calculation of intensities with application to NH3 (S.N. Yurchenko, W. Thiel).
    15. Dissociative low-energy electron attachment to the C-S bond of H3CSCH3 influenced by Coulomb Stabilization (M. Sobczyk et al.).
    16. Dunham's formalism applied in reduction of spectral data of diatomic molecules and the development of computational spectrometry (J.F. Ogilvie, J. Oddershede).
    17. Quantum-chemical calculations of radial functions for rotational and vibrational g factors, electric dipolar moment and adiabatic corrections to the potential energy for analysis of spectra of HeH+ (S.P.A. Sauer et al.).
    18. From the orbital implementation of the kinetic theory to the polarization propagator method in the study of energy deposition problems (R. Cabrera-Trujillo et al.).
    19. Magnetic balance and explicit diamagnetic expressions for nuclear magnetic resonance shielding tensors (L. Visscher).
    20. Spin-interactions and the non-relativistic limit of electrodynamics (Trond Saue).
    21. Highly compact wave functions for two-electron systems (F.E. Harris, V.H. Smith, Jr.).
    22. Excitation energies for transition metal atoms. A comparison between coupled cluster methods and second order perturbation theory (Juraj Raab, B.O. Roos).
    23. A reinvestigation of Ramsey's theory of NMR coupling.
    24. The rotational g Tensor of HF, H2O, NH3 and CH4: A comparison of correlated AbInitio methods (S.P.A. Sauer).

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