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Titolo:
RATE-CONSTANT CALCULATIONS FOR ATOM-DIATOM REACTION INVOLVING AN OPEN-SHELL ATOM AND A MOLECULE IN A SIGMA-ELECTRONIC-STATE - APPLICATION TO THE REACTION AL(P-2(1 X-3-SIGMA(-)(G))-]ALO(X-2-SIGMA(+))+O(P-3(2,1,0))/
Autore:
REIGNIER D; STOECKLIN T; LEPICARD SD; CANOSA A; ROWE BR;
Indirizzi:
LAB PHYS CHIM MOL,351 COURS LIBERAT F-33405 TALENCE FRANCE LAB PHYS CHIM MOL F-33405 TALENCE FRANCE UNIV RENNES 1 F-35042 RENNES FRANCE
Titolo Testata:
Journal of the Chemical Society. Faraday transactions (Print)
fascicolo: 12, volume: 94, anno: 1998,
pagine: 1681 - 1686
SICI:
0956-5000(1998)94:12<1681:RCFARI>2.0.ZU;2-9
Fonte:
ISI
Lingua:
ENG
Soggetto:
NEUTRAL-NEUTRAL REACTIONS; DENSE INTERSTELLAR CLOUDS; LOW TEMPERATURE KINETICS; GAUSSIAN-BASIS SETS; CHEMICAL-REACTIONS; CAPTURE; CARBON;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
37
Recensione:
Indirizzi per estratti:
Citazione:
D. Reignier et al., "RATE-CONSTANT CALCULATIONS FOR ATOM-DIATOM REACTION INVOLVING AN OPEN-SHELL ATOM AND A MOLECULE IN A SIGMA-ELECTRONIC-STATE - APPLICATION TO THE REACTION AL(P-2(1 X-3-SIGMA(-)(G))-]ALO(X-2-SIGMA(+))+O(P-3(2,1,0))/", Journal of the Chemical Society. Faraday transactions (Print), 94(12), 1998, pp. 1681-1686

Abstract

We present a short study of the influence of the open-shell nature ofthe reactants on the kinetics of the title reaction. We use the adiabatic capture centrifugal sudden approximation (ACCSA) method and a long-range potential comprising the sum of the quadrupole-quadrupole, spin-orbit and dispersion contributions. Matrix elements of this potential are evaluated in the spinorbit basis set of each reactant for the Al(P-2(1/2,3/2)) + O-2(X (3)Sigma(g)(-)) reaction and used within the ACCSA method to calculate the temperature dependence of the rate constant in the range 15-300 K. In the limit of zero temperature, the reactivities of the two spin-orbit states of the aluminium atom, Al(P-2(1/2))and Al(P-2(3/2)), towards the O-2 molecule are demonstrated to be different and analytical formulae for the rate constants are obtained as a function of temperature.

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Documento generato il 23/11/20 alle ore 21:38:20