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Titolo:
Damped pseudospectral functional forms of the falloff behavior of unimolecular reactions
Autore:
Venkatesh, PK;
Indirizzi:
Schlumberger Doll Res Ctr, Ridgefield, CT 06877 USA Schlumberger Doll Res Ctr Ridgefield CT USA 06877 idgefield, CT 06877 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 2, volume: 104, anno: 2000,
pagine: 280 - 287
SICI:
1089-5639(20000120)104:2<280:DPFFOT>2.0.ZU;2-6
Fonte:
ISI
Lingua:
ENG
Soggetto:
RATE CONSTANTS; MULTIPLE-WELL; RECOMBINATION; MECHANISM;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
23
Recensione:
Indirizzi per estratti:
Indirizzo: Venkatesh, PK Schlumberger Doll Res Ctr, Old Quarry Rd, Ridgefield, CT 06877 USA Schlumberger Doll Res Ctr Old Quarry Rd Ridgefield CT USA 06877
Citazione:
P.K. Venkatesh, "Damped pseudospectral functional forms of the falloff behavior of unimolecular reactions", J PHYS CH A, 104(2), 2000, pp. 280-287

Abstract

The competition between thermalization and dissociation in dilute gas-phase unimolecular reactions gives rise to absolute rate constants as a function of temperature and the number density. Such competitive effects are fullymodeled using a master equation formalism that accounts for conservation of total angular momentum as well as conservation of total energy. After such modeling, a general functional form of the rate constants is necessary for approximating the temperature- and pressure-dependent behavior. We present a damped pseudospectral functional form for such an approximation. It is a computationally efficient: and an highly accurate approximation. We illustrate the method and demonstrate its advantages by application. Comparison with extant methods of approximation is also given. Given applications pertain to a singe-well, single-channel reaction, which allows for radiative recombination of radicals in interstellar chemistry, to a single-well, multiple-channel chemically activated reaction in chemical vapor deposition, and,a multiple-well, multiple-channel chemically activated reaction in combustion.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 01/12/20 alle ore 07:44:24