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The principal focus of this volume is to illustrate the level of accuracy currently achievable by "ab initio" quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiments. This focus is similar to the one taken in the book, "Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules", edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated "ab initio" study. This text is intended for researchers, teachers and students in chemistry and physics.
Le informazioni nella sezione "Riassunto" possono far riferimento a edizioni diverse di questo titolo.
Contenuti
Exact Quantum Chemistry by Monte Carlo Methods; J.B. Anderson. Achieving Chemical Accuracy with Coupled-Cluster Theory; T.J. Lee, G.E. Scuseria. Magnetic Hyperfine Coupling Constants in Free Radicals; D.M. Chipman. Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies; L.A. Curtiss, K. Raghavachari. Accurate Theoretical Studies of Small Elemental Clusters; K. Raghavachari, L.A. Curtiss. Electronic Spectroscopy of Diatomic Molecules; H. Partridge, S.R. Langhoff, C.W. Bauschlichter Jr. Theoretical Spectroscopy of Small Molecules: Ab Initio Investigations of Vibronic Structure, Spin-Orbit Splittings and Magnetic Hyperfine Effects in the Electronic Spectra of Triatomic Molecules; M. Peric, B. Engels, S.D. Peyerimhoff. Theoretical Studies of the Electronic Spectra of Organic Molecules; B.O. Roos, M. Fulscher, P.-A. Malmqvist, M. Merchan, L. Serrano-Andres. Index.
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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
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Condizione: New. The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated pro. Codice articolo 898696521
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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy (Understanding Chemical Reactivity)
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Buch. Condizione: Neu. Druck auf Anfrage Neuware - Printed after ordering - The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics. Codice articolo 9780792332640
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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy (Hardcover)
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Hardcover. Condizione: new. Hardcover. The principal focus of this volume is to illustrate the level of accuracy currently achievable by "ab initio" quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiments. This focus is similar to the one taken in the book, "Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules", edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated "ab initio" study. This text is intended for researchers, teachers and students in chemistry and physics. The principal focus of this volume is to illustrate the level of accuracy currently achievable by "ab initio" quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiments. Shipping may be from our Sydney, NSW warehouse or from our UK or US warehouse, depending on stock availability. Codice articolo 9780792332640
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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
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Buch. Condizione: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics. 462 pp. Englisch. Codice articolo 9780792332640
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