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Titolo:
Quantum dynamics of the CH4+H -> CH3+H-2 reaction: Full-dimensional and reduced dimensionality rate constant calculations
Autore:
Huarte-Larranaga, F; Manthe, U;
Indirizzi:
Tech Univ Munich, D-85747 Garching, Germany Tech Univ Munich Garching Germany D-85747 ich, D-85747 Garching, Germany
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 12, volume: 105, anno: 2001,
pagine: 2522 - 2529
SICI:
1089-5639(20010329)105:12<2522:QDOTC->2.0.ZU;2-U
Fonte:
ISI
Lingua:
ENG
Soggetto:
THERMAL RATE CONSTANTS; POTENTIAL-ENERGY SURFACE; DEPENDENT HARTREE APPROACH; TRANSITION-STATE THEORY; H-2 REVERSIBLE CH4+H; ROTOR TARGET MODEL; HOT-ATOM REACTIONS; H+CH4->H-2+CH3 REACTION; SHOCK-TUBE; + CH3;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
33
Recensione:
Indirizzi per estratti:
Indirizzo: Manthe, U Tech Univ Munich, Lichtenbergstr 4, D-85747 Garching, Germany Tech Univ Munich Lichtenbergstr 4 Garching Germany D-85747 many
Citazione:
F. Huarte-Larranaga e U. Manthe, "Quantum dynamics of the CH4+H -> CH3+H-2 reaction: Full-dimensional and reduced dimensionality rate constant calculations", J PHYS CH A, 105(12), 2001, pp. 2522-2529

Abstract

Quantum mechanical calculations for the thermal rate constant of the combustion related reaction, CK4 + H --> CH3 + H-2 are reported. Benchmark full-dimensional results are given and compared to those derived from classical transition state theory as well as to some published reduced dimensionalityresults. The role played by some of the different degrees of freedom in the reactive process is investigated by comparing additional reduced dimensionality results to the exact ones. This proves valuable fur the development of possible strategies to study involved reactive processes.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 22/09/20 alle ore 22:30:11