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

Ryan P.A. Bettens; Michael A. Collins; Meredith J.T. Jordan; Dong H. Zhang

doi:10.1063/1.481657

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

Ryan P.A. Bettens, Michael A. Collins, Meredith J.T. Jordan, Dong H. Zhang

Research output: Contribution to journal › Article › peer-review

66 Citations (Scopus)

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.

Original language	English
Pages (from-to)	10162-10172
Number of pages	11
Journal	Journal of Chemical Physics
Volume	112
Issue number	23
DOIs	https://doi.org/10.1063/1.481657
Publication status	Published - 15 Jun 2000

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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.",

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AU - Bettens, Ryan P.A.

AU - Collins, Michael A.

AU - Jordan, Meredith J.T.

AU - Zhang, Dong H.

PY - 2000/6/15

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AB - 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.

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

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