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Titolo:
Semiclassical surface hopping H-K propagator: Application to two-dimensional, two-surface problems
Autore:
Yang, G; Herman, MF;
Indirizzi:
Tulane Univ, Dept Chem, New Orleans, LA 70118 USA Tulane Univ New OrleansLA USA 70118 Dept Chem, New Orleans, LA 70118 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 28, volume: 105, anno: 2001,
pagine: 6562 - 6569
SICI:
1520-6106(20010719)105:28<6562:SSHHPA>2.0.ZU;2-F
Fonte:
ISI
Lingua:
ENG
Soggetto:
NONADIABATIC MOLECULAR-DYNAMICS; INDUCED VIBRATIONAL-RELAXATION; INITIAL-VALUE REPRESENTATION; CLASSICAL S-MATRIX; ELECTRONIC-TRANSITIONS; INELASTIC COLLISIONS; SCATTERING; SYSTEMS; FREEDOM; EVOLUTION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
61
Recensione:
Indirizzi per estratti:
Indirizzo: Herman, MF Tulane Univ, Dept Chem, New Orleans, LA 70118 USA Tulane Univ New Orleans LA USA 70118 New Orleans, LA 70118 USA
Citazione:
G. Yang e M.F. Herman, "Semiclassical surface hopping H-K propagator: Application to two-dimensional, two-surface problems", J PHYS CH B, 105(28), 2001, pp. 6562-6569

Abstract

A semiclassical surface hopping Herman-Kluk (HK) propagator is developed for multisurface, multidimensional nonadiabatic problems. Its application for two-surface model problems is presented for two-dimensional collinear systems. Both noncrossing and crossing cases are investigated. The calculationon the basis of Monte Carlo method shows that the general multisurface semiclassical HK propagator method is efficient and accurate.

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Documento generato il 03/04/20 alle ore 10:31:23