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Titolo:
Master equation analysis of intermolecular energy transfer in multiple-well, multiple-channel unimolecular reactions. II. Numerical methods and application to the mechanism of the C2H5+O-2 reaction
Autore:
Venkatesh, PK; Dean, AM; Cohen, MH; Carr, RW;
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 CHEMICAL PHYSICS
fascicolo: 18, volume: 111, anno: 1999,
pagine: 8313 - 8329
SICI:
0021-9606(19991108)111:18<8313:MEAOIE>2.0.ZU;2-H
Fonte:
ISI
Lingua:
ENG
Soggetto:
COUPLED CHEMICAL-REACTIONS; STOCHASTIC SIMULATION; DECOMPOSITION; ALGORITHM; SYSTEMS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
46
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 et al., "Master equation analysis of intermolecular energy transfer in multiple-well, multiple-channel unimolecular reactions. II. Numerical methods and application to the mechanism of the C2H5+O-2 reaction", J CHEM PHYS, 111(18), 1999, pp. 8313-8329

Abstract

Having elucidated a full theoretical analysis of the master equation for intermolecular and intramolecular energy transfer in multiple-well, multiple-channel chemically or thermally activated reactions [J. Chem. Phys. 107, 8904 (1997)], we now present efficient methods of numerical analysis for thecomputational examination of the dynamics of the master equation. We suggest the use of a Krylov-subspace method to determine the uppermost portions of the internal spectrum of the master equation kernel. Such a computation is pivotal in determining whether there exists a state of secular equilibrium for the population of the moieties and whether there exists within the possible state of secular equilibrium, a state wherein the dynamics are represented by an isolated dominating mode; for only in the state of secular equilibrium can one write rate equations for the dissociating processes that are local in time. And, if such a state is possible, we suggest the use of a Hermite-Laguerre orthogonal collocation method for obtaining highly accurate solutions to the population of the moieties. The theory and numerical analysis is then applied to study the dynamics of the chemically-activated reaction C2H5 + O-2. Comparison of the master equation treatment with modified strong-collision theory is also given for this system of multiple-well, multiple-channel reactions. (C) 1999 American Institute of Physics. [S0021-9606(99)01640-2].

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Documento generato il 18/09/20 alle ore 20:04:22