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Titolo:
Time-dependent quantum mechanical calculations on H+O-2 for total angular momentum J > 0: Comparing different dynamical approximations
Autore:
Meijer, AJHM; Goldfield, EM;
Indirizzi:
Univ London Univ Coll, Dept Chem, London WC1H 0AJ, England Univ London Univ Coll London England WC1H 0AJ , London WC1H 0AJ, England Wayne State Univ, Dept Chem, Detroit, MI 48202 USA Wayne State Univ Detroit MI USA 48202 v, Dept Chem, Detroit, MI 48202 USA
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 14, volume: 3, anno: 2001,
pagine: 2811 - 2818
SICI:
1463-9076(2001)3:14<2811:TQMCOH>2.0.ZU;2-I
Fonte:
ISI
Lingua:
ENG
Soggetto:
THERMAL RATE COEFFICIENTS; POTENTIAL-ENERGY SURFACE; HIGH COLLISION ENERGIES; REAL WAVE-PACKETS; ZERO-POINT ENERGY; REACTIVE SCATTERING; CROSS-SECTIONS; TRAJECTORY CALCULATIONS; REACTION H+O-2->OH+O; SHOCK-TUBE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
77
Recensione:
Indirizzi per estratti:
Indirizzo: Meijer, AJHM Univ London Univ Coll, Dept Chem, 20 Gordon St, London WC1H 0AJ, England Univ London Univ Coll 20 Gordon St London England WC1H 0AJ d
Citazione:
A.J.H.M. Meijer e E.M. Goldfield, "Time-dependent quantum mechanical calculations on H+O-2 for total angular momentum J > 0: Comparing different dynamical approximations", PHYS CHEM P, 3(14), 2001, pp. 2811-2818

Abstract

The H + O-2 --> OH + O reaction has been studied with a time-dependent wave packet method for total angular momentum J > 0 using three different approximations: the J-shifting approximation, the helicity conserving approximation, and the truncated basis approximation. Both reaction probabilities and reaction cross sections are calculated and compared to recent rigorous close coupling calculations (E. M. Goldfield and A. J. H. M. Meijer, J. Chem. Phys., 2000, 113, 11055). Our results show significant deviations from theclose coupling reaction probabilities for all approximations studied. As aresult the approximate cross sections do not agree very well with the close coupling cross sections. We also compare our results to an approximate J-shifting type method due to Varandas (A. J. C. Varandas, Mol. Phys., 1995, 85, 1159). Our comparisons show the deficiencies of the different approximate methods for this reaction and emphasize the need to perform rigorous calculations.

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Documento generato il 29/09/20 alle ore 23:22:46