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Titolo:
Wave packet calculation of cross sections, product state distributions, and branching ratios for the O(D-1)+HCl reaction
Autore:
Piermarini, V; Balint-Kurti, GG; Gray, SK; Gogtas, F; Lagana, A; Hernandez, ML;
Indirizzi:
Univ Bristol, Sch Chem, Bristol, Avon, England Univ Bristol Bristol Avon England stol, Sch Chem, Bristol, Avon, England Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA Argonne Natl Lab Argonne IL USA 60439 ab, Div Chem, Argonne, IL 60439 USA Firat Univ, Dept Phys, TR-23119 Elazig, Turkey Firat Univ Elazig Turkey TR-23119 iv, Dept Phys, TR-23119 Elazig, Turkey Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy Univ Perugia Perugia Italy I-06123 rtimento Chim, I-06123 Perugia, Italy Univ Salamanca, Dept Fis Atmosfera, E-37008 Salamanca, Spain Univ Salamanca Salamanca Spain E-37008 mosfera, E-37008 Salamanca, Spain
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 24, volume: 105, anno: 2001,
pagine: 5743 - 5750
SICI:
1089-5639(20010621)105:24<5743:WPCOCS>2.0.ZU;2-J
Fonte:
ISI
Lingua:
ENG
Soggetto:
QUANTUM SCATTERING CALCULATIONS; POTENTIAL-ENERGY SURFACE; REACTIVE SCATTERING; AB-INITIO; MECHANICAL CALCULATION; RATE CONSTANTS; DYNAMICS; HCL; O(D-1)+H-2->OH+H; HOCL;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
45
Recensione:
Indirizzi per estratti:
Indirizzo: Lagana, A Univ Bristol, Sch Chem, Bristol, Avon, England Univ Bristol Bristol Avon England Chem, Bristol, Avon, England
Citazione:
V. Piermarini et al., "Wave packet calculation of cross sections, product state distributions, and branching ratios for the O(D-1)+HCl reaction", J PHYS CH A, 105(24), 2001, pp. 5743-5750

Abstract

Time-dependent quantum mechanical calculations have been carried out to estimate the total reactive cross sections, product branching ratios, and product quantum state distributions for the O(D-1) + HCl reaction using both reactant and product Jacobi coordinates. The potential energy surface of T. Martinet et al. (Phys. Chem. Chem. Phys. 2000, 2, 589) has been used in thecalculations. The theoretical predictions are compared with experimental results and with the results of classical trajectory calculations on the same surface. The comparisons demonstrate the suitability of the potential energy surface and provide useful insights into the reaction mechanism. The calculations using product Jacobi coordinates are the first calculations for this system which permit the prediction of state-to-state reaction probabilities and of product quantum state distributions.

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Documento generato il 29/09/20 alle ore 23:20:41