Methods in Computational Molecular Physics

. Ed(s): Wilson, Stephen; Diercksen, Geerd H. F. (Max-Planck-Institut fur Physik und Astrophysik)

ISBN 10: 1461574218 / ISBN 13: 9781461574217

Editore: Springer-Verlag New York Inc., 2013

Proceedings of a NATO ASI held in Bad Windsheim, Germany, July 22-August 2, 1991 Editor(s): Wilson, Stephen; Diercksen, Geerd H. F. (Max-Planck-Institut fur Physik und Astrophysik). Series: NATO Science Series B. Num Pages: 565 pages, 35 black & white illustrations, biography. BIC Classification: PHM; PHU. Category: (P) Professional & Vocational. Dimension: 229 x 152 x 29. Weight in Grams: 822. . 2013. Softcover reprint of the original 1st ed. 1992. Paperback. . . . . Codice articolo V9781461574217

Riassunto:

This volume records the lectures given at a NATO Advanced Study Institute on Methods in Computational Molecular Physics held in Bad Windsheim, Germany, from 22nd July until 2nd. August, 1991. This NATO Advanced Study Institute sought to bridge the quite considerable gap which exist between the presentation of molecular electronic structure theory found in contemporary monographs such as, for example, McWeeny's Methods 0/ Molecular Quantum Mechanics (Academic Press, London, 1989) or Wilson's Electron correlation in moleeules (Clarendon Press, Oxford, 1984) and the realization of the sophisticated computational algorithms required for their practical application. It sought to underline the relation between the electronic structure problem and the study of nuc1ear motion. Software for performing molecular electronic structure calculations is now being applied in an increasingly wide range of fields in both the academic and the commercial sectors. Numerous applications are reported in areas as diverse as catalysis and interstellar chernistry, drug design and environmental studies, molecular biology and solid state physics. The range of applications continues to increase as scientists recognize the importance of molecular structure studies to their research activities. Recent years have seen a growing dependence of these applications on program packages, which are often not in the public domain and which may have a somewhat lirnited range of applicability dicta ted by the particular interests and prejudices of the program author.

Contenuti: An Overview of Molecular Quantum Mechanics; R. McWeeny. The Born-Oppenheimer Approximation; B.T. Sutcliffe. The Electron Correlation Problem; R. McWeeny. Unitary Group Approach to the Many-Electron Correlation Problem; J. Paldus. The Configuration Interaction Approach to Electron Correlation; J. Karwowski. Coupled Cluster Theory; J. Paldus. Respose and Propagator Methods; J. Oddershede. Valence Bond Theory; R. McWeeny. Molecular Properties; R. McWeeny. Calculation of Geometrical Derivatives in Molecular Electronic Structure; T. Helgaker, P. Jørgensen. Calculation of Molecular Rotation-Vibration Energies Directly from the Potential Energy Function; P. Jensen. Relativistic Electronic Structure Theory; I.P. Grant. Quantum Mechanical Scattering Theory for Chemical Reactions; W.H. Miller. 7 additional articles. Index.

Dati bibliografici

Titolo: Methods in Computational Molecular Physics
Casa editrice: Springer-Verlag New York Inc.
Data di pubblicazione: 2013
Legatura: Brossura
Condizione: New