Accurate time-dependent wave packet study of the Li + H2⺠reaction and its isotopic variants.
J Phys Chem A
; 116(1): 132-8, 2012 Jan 12.
Article
em En
| MEDLINE
| ID: mdl-22129246
ABSTRACT
The dynamics and kinetics of the Li + H2⺠reaction and its isotopic variants (D2⺠and T2âº) have been studied by using a time-dependent wave packet (TDWP) coupled-channel (CC) method on the ab initio potential energy surface (PES) of Martinazzo et al. [J. Chem. Phys. 2003, 119, 21]. Total initial v = 0, j = 0 state-selected reaction probabilities for the Li + H2⺠reaction and its isotopic variants have been calculated from the threshold up to 1 eV for total angular momenta J from 0 to 90. Integral cross sections have been evaluated from the reaction probabilities at collision energies from threshold (≈0.2 eV) up to 1.0 eV collision. The calculated rate constants as a function of temperature show an Arrhenius type behavior in the 200 ≤ T ≤ 1000 K temperature interval. It has been found to be a considerable large intermolecular kinetic isotope effect. The TDWP-CC results are in overall good agreement with those obtained applying the TDWP Centrifugal-Sudden (CS) approximation, showing that the CS approximation is rather accurate for the title reaction.
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MEDLINE
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En
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2012
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Article