Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.481657
Title: Ab initio potential energy surface for the reactions between H2O and H
Authors: Bettens, R.P.A.
Collins, M.A.
Jordan, M.J.T.
Zhang, D.H. 
Issue Date: 15-Jun-2000
Citation: Bettens, R.P.A., Collins, M.A., Jordan, M.J.T., Zhang, D.H. (2000-06-15). Ab initio potential energy surface for the reactions between H2O and H. Journal of Chemical Physics 112 (23) : 10162-10172. ScholarBank@NUS Repository. https://doi.org/10.1063/1.481657
Abstract: An interpolated potential energy surfaces (PES2) for H2O which uses an additivity assumption to approximate the energy of this system at the QCISD(T)/6-311++G(3df,2pd) level of ab initio theory is presented. Comparison with experimental and other theoretical results shows that this surface is accurate at the few molecular configurations where comparison is possible. Classical and quantum dynamics calculations on the surfaces are presented.
Source Title: Journal of Chemical Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/104726
ISSN: 00219606
DOI: 10.1063/1.481657
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

52
checked on Sep 17, 2018

WEB OF SCIENCETM
Citations

61
checked on Aug 29, 2018

Page view(s)

25
checked on Jul 6, 2018

Google ScholarTM

Check

Altmetric


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