Quantum dynamics of H + LiH reaction and its isotopic variants

The Journal of Chemical Physics
Tanmoy Roy, S Mahapatra

Abstract

Time-dependent quantum wave packet dynamics study is carried out to investigate the initial state selected channel specific reactivity of H + LiH collisional system on a new and more accurate ab initio potential energy surface developed by Wernli et al. [J. Phys. Chem. A 113, 1121 (2009)]. The H + LiH reaction proceeds through LiH depletion and H-exchange paths. While the former path is highly exoergic (by ∼2.258 eV), the latter path is thermoneutral. State selected and energy resolved integral reaction cross sections and thermal rate constants are reported and compared with the literature data. The reactivity of the LiH depletion channel is found to be greater than the H-exchange channel. Rotational excitation of the reagent LiH molecule causes a decrease of reactivity of both the channels. On the other hand, the vibrational excitation of the reagent LiH decreases the reactivity of the LiH depletion channel and increases the reactivity of the H-exchange channel. The effect of isotopic substitution (H by D) on the reaction dynamics is also examined.

References

Jul 23, 2004·The Journal of Chemical Physics·R Padmanaban, S Mahapatra
Oct 16, 2004·The Journal of Chemical Physics·R Padmanaban, S Mahapatra
Jun 25, 2005·The Journal of Chemical Physics·Paolo DefazioMiguel González
May 5, 2006·The Journal of Physical Chemistry. a·R Padmanaban, S Mahapatra
Feb 6, 2009·The Journal of Physical Chemistry. a·M WernliF A Gianturco

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Citations

Mar 15, 2013·The Journal of Chemical Physics·T Rajagopala RaoP Honvault
Jul 28, 2015·The Journal of Physical Chemistry. a·Xiaohu HeYan Zhang
Jan 20, 2018·Scientific Reports·Henrique Vieira Rivera VilaRicardo Gargano
Jul 28, 2020·Physical Chemistry Chemical Physics : PCCP·Wentao LiDi He
Dec 12, 2020·Physical Chemistry Chemical Physics : PCCP·Narayanasami Sathyamurthy, Susanta Mahapatra
Jun 23, 2021·The Journal of Physical Chemistry. a·Srikanth KorutlaRajagopal Rao Tammineni
Nov 22, 2013·The Journal of Physical Chemistry. a·Debasish Koner, Aditya N Panda
Jul 11, 2014·The Journal of Physical Chemistry. a·Sugata GoswamiP Honvault
Feb 6, 2017·The Journal of Physical Chemistry. a·Ahmad W HuranJ Aldegunde

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