Chemical reaction pathways of the Al + (H2O)n systems (n=1 ̶ 4)
Mustapha Cherkaoui, Abdelkader Lamharrar, Ali Idlimam, Mohamed Kouhila
Corresponding Author : Mustapha Cherkaoui,
Department of Physics, Laboratory of Solar Energy and Medicinal Plants, High Training Teachers School (ENS), Cadi Ayyad University, Marrakech, Morocco
Email ID : email@example.com
Received : 2017-02-15 Accepted : 2017-03-17 Published : 2017-03-17
Abstract : The systematic study of the growth of water clusters is of interest. The potential energy profiles for the reactions Al+(H2O)n, (n=1–4) have been investigated in detail using DFT as well as the ab initio method. Final energies have been evaluated at the CCSD(T)/6–311G(d,p)//B3LYP/6–311G(d,p)+ZPE level. All the stationary points have been located. Structurally, the stationary points on the Al+ (H2O)n potential energy surfaces are related. Energetically, the water tetramer reaction Al+(H2O)4, water trimer reaction Al+(H2O)3, and water dimer reaction Al +(H2O)2 are barrierless, while the water monomer reaction Al+H2O has a ~8 kcal/mol barrier. The reaction yielding AlH and (H2O)n-1OH was calculated to be highly endothermic.
Keywords : Aluminum, cluster, CCSD(T), DFT, IRC, water.
Citation : Mustapha Cherkaoui. et al. (2017). Chemical reaction pathways of the Al + (H2O)n systems (n=1 ̶ 4). , J. of Physical and Chemical Sciences.V5I1.01. DOI : 10.5281/zenodo.999291
Copyright : © 2017 Mustapha Cherkaoui. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Journal of Physical and Chemical Sciences
ISSN : 2348-327X
Volume 5 / Issue 1
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