Spin-orbit quenching of Cl(2P(1∕2)) by H2.
Identifieur interne : 000552 ( France/Analysis ); précédent : 000551; suivant : 000553Spin-orbit quenching of Cl(2P(1∕2)) by H2.
Auteurs : François Lique [France] ; Millard H. AlexanderSource :
- The Journal of chemical physics [ 1089-7690 ] ; 2012.
Abstract
We report fully-quantum, time-independent, scattering calculations for the spin-orbit quenching of Cl((2)P(1∕2)) by H(2) molecules at low and moderate temperature. Our calculations take into account chemical reaction channels. Cross sections are calculated for total energies up to 5000 cm(-1) which are used to determine, by thermal averaging, state-to-state rate coefficients at temperatures ranging from 50 to 500 K. Spin-orbit relaxation of chlorine is dominated by collisions with H(2) in the rotationally excited states j = 2 and j = 3. In the former case the near-resonant energy transfer is the primary relaxation mechanism. The inclusion of the reactive channel could lead differences compared to pure inelastic calculations. Good agreement is obtained with experimental relaxation measurements at room temperature.
DOI: 10.1063/1.3697541
PubMed: 22462862
Affiliations:
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