Quasi-classical trajectory calculations ...
Document type :
Article dans une revue scientifique: Article original
Title :
Quasi-classical trajectory calculations of cross sections and rate constants for the Si + OH → SiO + H reaction
Author(s) :
Rivero Santamaria, Alejandro [Auteur]
Instituto Superior de Tecnologias y Ciencias Aplicadas - InSTEC (CUBA)
Dayou, Fabrice [Auteur]
Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique [LERMA]
Rubayo-Soneira, Jesus [Auteur]
Instituto Superior de Tecnologias y Ciencias Aplicadas - InSTEC (CUBA)
Monnerville, Maurice [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Instituto Superior de Tecnologias y Ciencias Aplicadas - InSTEC (CUBA)
Dayou, Fabrice [Auteur]
Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique [LERMA]
Rubayo-Soneira, Jesus [Auteur]
Instituto Superior de Tecnologias y Ciencias Aplicadas - InSTEC (CUBA)
Monnerville, Maurice [Auteur]

Physico-Chimie Moléculaire Théorique [PCMT]
Journal title :
CHEMICAL PHYSICS LETTERS
Pages :
335
Publisher :
Elsevier
Publication date :
2014-07-29
ISSN :
0009-2614
HAL domain(s) :
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
English abstract : [en]
We report the first theoretical determination of cross sections and rate constants for the Si + OH → SiO + H reaction based on dynamics calculations. Quasi-classical trajectory calculations have been carried out for several ...
Show more >We report the first theoretical determination of cross sections and rate constants for the Si + OH → SiO + H reaction based on dynamics calculations. Quasi-classical trajectory calculations have been carried out for several rotational states of OH using an ab initio potential energy surface recently developed for the X2A′ ground electronic state of SiOH/HSiO. The cross sections behave with collision energies as expected for a barrierless reaction and are slightly sensitive to the rotational excitation of OH. The thermal rate constants evaluated over the range 10–1000 K show a marked temperature dependence below 200 K with a maximum value of 4.3 × 10−10 cm3 s−1 at 20 K.Show less >
Show more >We report the first theoretical determination of cross sections and rate constants for the Si + OH → SiO + H reaction based on dynamics calculations. Quasi-classical trajectory calculations have been carried out for several rotational states of OH using an ab initio potential energy surface recently developed for the X2A′ ground electronic state of SiOH/HSiO. The cross sections behave with collision energies as expected for a barrierless reaction and are slightly sensitive to the rotational excitation of OH. The thermal rate constants evaluated over the range 10–1000 K show a marked temperature dependence below 200 K with a maximum value of 4.3 × 10−10 cm3 s−1 at 20 K.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
Source :