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.
Reihe
Sprache
Verlagsort
Verlagsgruppe
Elsevier Science & Technology
Zielgruppe
Für höhere Schule und Studium
Für Beruf und Forschung
Maße
ISBN-13
978-0-444-88512-8 (9780444885128)
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Schweitzer Klassifikation
Part A. Atomic and Molecular Structure - General Theory. 1. Variation principle and perturbation theory (F.M. Fernandez 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. Ludena). 7. Present status of density functional theories for the correlation energy of atoms and molecules (F. Moscardo and E. San-Fabian). 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. Fernandez Rico, R. Lopez and G. Ramirez). 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. Carbo 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. Hernandez-Laguna). 17. Organic molecules (J. Catalan 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. Mendez, O. Mo and A. Riera). 20. Atomic doubly excited states (A. Macias, F. Martin, A. Riera and M. Yanez). 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. Fernandez-Nunez and V. Botella). 25. Intermolecular potentials (J. Sanchez-Marin 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 H 2 -receptor. The construction of a histamine H 2 -receptor model. Molecular determinants of agonism and antagonism (L. Pardo, J. Giraldo, M. Martin 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.
