Please use this identifier to cite or link to this item: http://repository.vnu.edu.vn/handle/VNU_123/32324
Title: Ab Initio Investigation of O-H Dissociation from the Al-OH2 Complex Using Molecular Dynamics and Neural Network Fitting
Authors: Ho, T.H.
Pham-Tran, N.-N.
Kawazoe, Y.
Le, H.M.
Keywords: Activation energy;Calculations;Complex networks;Dissociation;Mean square error;Molecular dynamics;Molecular physics
Issue Date: 2016
Publisher: American Chemical Society
Citation: Scopus
Abstract: The dissociation dynamics of the O-H bond in Al-OH2 is investigated on an approximated ab initio potential energy surface (PES). By adopting a dynamic sampling method, we obtain a database of 92 834 configurations. The potential energy for each point is calculated using MP2/6-311G (3df, 2p) calculations; then, a 60-neuron feed-forward neural network is utilized to fit the data to construct an analytic PES. The root-mean-square error (rmse) for the training set is reported as 0.0036 eV, while the rmse for the independent testing set is 0.0034 eV. Such excellent fitting accuracy indeed confirms the reliability of the constructed PES. Subsequently, quasi-classical molecular dynamics (MD) trajectories are performed on the constructed PES at various levels of vibrational excitation in the range of 1.03 to 2.23 eV to investigate the probability of O-H bond dissociation. The results indicate a linear relationship between reaction probability and internal energy, from which we can determine the minimum activation internal energy required for the dissociation as 0.62 eV. Moreover, the O-H bond rupture is shown to be highly correlated with the formation of Al-O bond.
Description: Journal of Physical Chemistry A Volume 120, Issue 3, 28 January 2016, Pages 346-355
URI: http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b09497
http://repository.vnu.edu.vn/handle/VNU_123/32324
ISSN: 10895639
Appears in Collections:Bài báo của ĐHQGHN trong Scopus

Files in This Item:
Thumbnail

  • File : Ab Initio Investigation of O-H Dissociation from the Al-OH2 Complex Using Molecular Dynamics and Neural Network Fitting.pdf
  • Description : 
  • Size : 1.57 MB
  • Format : Adobe PDF


  • Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.