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Titolo: Perspective on "The transition state method"  Wigner E (1938) Trans Faraday Soc 34 : 2941
Autore: Garrett, BC;
 Indirizzi:
 Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA Pacific NW Natl Lab Richland WA USA 99352 Sci Lab, Richland, WA 99352 USA
 Titolo Testata:
 THEORETICAL CHEMISTRY ACCOUNTS
fascicolo: 34,
volume: 103,
anno: 2000,
pagine: 200  204
 SICI:
 1432881X(200002)103:34<200:PO"TSM>2.0.ZU;2S
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 CLASSICAL MECHANICAL THEORY; CHEMICALREACTION RATES; COLLINEAR REACTIONS; NONSEPARABLE SYSTEMS; HYDROGEN MOLECULES; VARIATIONAL THEORY; RATE CONSTANTS; APPROXIMATION; MODEL; PATH;
 Keywords:
 transitionstate theory (TST); variational TST (VTST); fundamental assumption of TST; quantum mechanical TST;
 Tipo documento:
 Article
 Natura:
 Periodico
 Settore Disciplinare:
 Physical, Chemical & Earth Sciences
 Citazioni:
 60
 Recensione:
 Indirizzi per estratti:
 Indirizzo: Garrett, BC Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA Pacific NW Natl Lab Richland WA USA 99352 hland, WA 99352 USA



 Citazione:
 B.C. Garrett, "Perspective on "The transition state method"  Wigner E (1938) Trans Faraday Soc 34 : 2941", THEOR CH AC, 103(34), 2000, pp. 200204
Abstract
A perspective is provided on Wigner's classic paper on transitionstate theory (TST). After providing a brief review of the historical context of this work, we review its key contributions including Wigner's dynamical perspective on TST, the fundamental assumption of TST, and the upperbound property of classical TST. A discussion is also presented of subsequent progress in the held, which was stimulated by this work. This progress includes the following:1. Demonstrations of the validity of the fundamental assumption for classical systems.2. Further investigations into the classical foundations of TST that helped elucidate relationships between classical trajectories and TST.3. The development of a variational form of the theory.4. The development of variational TST into a quantitative tool for predicting rate constants.5. The search for an "exact" quantum mechanical version of TST.6. The development of TSTlike expressions for the exact quantum mechanical rate constant.7. The extension of TST to reactions in condensed phases.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 18/09/20 alle ore 15:54:49