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 : firstname.lastname@example.org
Received : 2017-02-15 Accepted : 2017-03-17 Published : 2017-03-18
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. 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.
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