Ab initio potential energy surface for the reactions between H2O and H

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

There are no files associated with this item.

Check