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 Structure, Interactions and Reactivity
Buy online with a credit card in the Elsevier Science & Technology Bookstore:  http://books.elsevier.com/elsevier/?isbn=0444885129
Edited by
S. Fraga, University of Alberta, Edmonton, Canada
Included in series
Studies in Physical and Theoretical Chemistry, 77 A,B
Description
This work presents a comprehensive overview of the present state of research in computational chemistry. Comprising 52 chapters, it includes
the development of new formalisms, numerical calculations, analysis of results and interpretation of physical/chemical phenomena, all
of which reflects the work being carried out at laboratories throughout the world.
Computational Chemistry may be used as
a textbook in graduate courses, e.g. on solids, where the course material can be complemented by the chapters on superconductors, metals
ionic solids, imperfect crystals, insulators and polymers. As a reference work, a specific chapter will acquaint the reader with the
goals of research in a particular field, the formulation best adapted (at present) for that task, and the quality of the results which
may be obtained. Further reading of the selected references given in the chapter will lead to a detailed knowledge of the field. The
complementary character of the chapters is best exemplified by the mention of subjects such as configuration interaction treatments (in
general for atoms, for simple molecules), biological receptors and drug design (intermolecular potentials, quantum similarity, shape
analysis solvent effects, modelling), spectroscopy (Raman and infrared, NMR, photoelectron), chemical reactions (classical trajectories,
reactivity, heterogeneous catalysis), etc.
Contents
Part A.
Atomic and Molecular Structure - General Theory.
1. Variation principle and perturbation theory (F.M. Fernández
and E.A. Castro). 2. Theory of effective Hamiltonians and applications (J.C. Barthelat and Ph. Durand). 3. Approximate methods for polyatomic
systems (L.A. Montero, J.R. Alvarez-Idaboy and S.A. Medina).
Beyond Hartree-Fock.
4. Recent theoretical developments of the spin
adapted reduced Hamiltonian theory and its application to the study of atoms (C. Valdemoro, A. Torre and L. Lain). 5. General survey
of the spin adapted reduced Hamiltonian theory and its application to the study of molecules (C. Valdemoro). 6. Local-scaling energy
density functional theory (E.S. Kryachko and E.V. Ludeňa). 7. Present status of density functional theories for the correlation
energy of atoms and molecules (F. Moscardó and E. San-Fabián). 8. Configuration interaction (J. Karwowski).
Practical
Details.
9. Basis sets (T.L. Sordo, C. Barrientos and J.A. Sordo). 10. Molecular integrals with Slater functions: One center expansion
methods (J. Fernández Rico, R. López and G. Ramírez). 11. Analysis of wave functions in terms of one- and two-electron
density functions (R.J. Boyd and J.M. Ugalde). 12. Quantum similarity: Definitions, computational details and applications (R. Carbó
and B. Calabuig). 13. Geometries, energies, and molecular properties (M. Klobukowski).
Specialized Applications.
14. The calculation
of atomic structures (A. Vivier Bunge and C.F. Bunge). 15. Excited states of simple molecules (P.J. Bruna). 16. Non-rigid molecules.
An application to internal rotation (Y.G. Smeyers and A. Hernández-Laguna). 17. Organic molecules (J. Catalán and J.L.G.
de Paz). 18. Algebraic approaches to the shape analysis of biological macromolecules (G.A. Arteca and P.G. Mezey).
Atomic and Molecular
Interactions - Dynamics.
19. Frontiers in atomic collisions (L.F. Errea, L. Méndez, O. Mó and A. Riera). 20. Atomic
doubly excited states (A. Macías, F. Martín, A. Riera and M. Yáňez). 21. Rovibrational continuum: Vibrational
predissociation in van der Waals molecules (G. Delgado-Barrio and P. Villarreal). 22. Classical trajectory calculations of chemical reactions
(R.M. Benito and F.J. Aoiz). 23. Correspondence principle, semiclassical quantization and chaos in the dynamics of triatomic molecules
(F. Borondo).
Potentials.
24. Intramolecular potentials (M. Fernández-Núňez and V. Botella). 25. Intermolecular
potentials (J. Sánchez-Marín and I. Nebot-Gil).
Molecular Associations.
26. Solvent effects on biomolecules and
reactive systems. An overview of the theory and applications (O. Tapia). 27. Theoretical studies on the histamine H2-receptor.
The construction of a histamine H2-receptor model. Molecular determinants of agonism and antagonism (L. Pardo, J. Giraldo,
M. Martín and M. Campillo).
Part B.
Interactions Radiation-Matter - General Formulations.
1. Quantum Electrodynamics
(J.A.N.F. Gomes and J.C. Paniagua). 2. Radiative transitions (K. Razi-Naqvi, K.J. Mork and A.U. Acuňa). 3. Photofragmentation
dynamics (J.A. Beswick). 4. Introduction to multiphotonic processes calculations (R. Moccia and P. Spizzo).
Specialized Applications.
5. The contact transformation method applied to the vibration-rotation structure (P. Palting, M. Villa and F.W. Birss). 6. Raman and
infrared spectroscopy (C. Domingo and R. Escribano). 7. Photoelectron spectroscopy (P. Decleva and A. Lisini). 8. The Wolff rearrangement
of α-diazoketones: The role of oxirene and its isomers (M. Torres, R.K. Gosavi, E.M. Lown, E.J. Piotrkowski, B. Kim, J.L. Bourdelande,
J. Font and O.P. Strausz). 9. Electronic origin of high resolution NMR parameters (R.H. Contrereas, C.G. Giribet, M.C. Ruiz de Azúa
and M.B. Ferraro). 10. Polarized radiation and dynamics of biological systems (K. Razi Naqvi and A.U. Acuňa).
Condensed Matter
- Statistical Mechanics.
11. Statistical mechanics and quantum chemistry (M. Berrondo).
Liquids.
12. Quantum topics in pure
liquids at equilibrium (L.M. Sesé). 13. Monte Carlo simulations for solutions (J.M. Lluch, M. Moreno and J. Bertrán).
Solids - General Formulations.
14. Intermediate valence (A.A. Aligia and M. Baliňa). 15. Many-body interactions (G. Borstel
and J.A. Alonso). 16. Spin and charge density waves in high-Tc superconductors (F. Guinea, E. Louis and J.A. Vergés).
17. Local properties of imperfect crystals (Z. Barandiaran and L. Seijo).
Specialized Applications.
18. 3d impurities in insulators
(M. Moreno, M.T. Barriuso and J.A. Aramburu). 19. Metals (A. Redondo). 20. Quantum mechanical description of ionic solids (L. Pueyo,
V. Luaňa, M. Flórez and E. Francisco). 21. Principles and applications of diamagnetism in polymers (F. Ania and F.J. Baltá-Calleja).
Surfaces.
22. The use of modern techniques for the characterization of the structural chemical properties of surfaces (M. Salmeron).
23. Dynamics of electron stimulated desorption by wave packet squeezing (Z.W. Gortel and A. Wierzbicki).
Reactivity.
24. Chemical
reactivity (O.N. Ventura). 25. Semi-empirical studies of chemical reactions on transition metal surfaces (F. Ruette and A.J. Hernández).
| Bibliographic details |
Hardbound, lii + 1406 pages (in 2 vols.), publication date: MAY-1992
ISBN-13: 978-0-444-88512-8
ISBN-10: 0-444-88512-9
Imprint: ELSEVIER
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