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Chemically Accurate ab Initio Potential Energy Surfaces for the Lowest ^3A' and ^3A' ' Electronically Adiabatic States of O(^3P) + H_2

Rogers, Stephanie and Wang, Desheng and Kuppermann, Aron and Walch, Stephen (2000) Chemically Accurate ab Initio Potential Energy Surfaces for the Lowest ^3A' and ^3A' ' Electronically Adiabatic States of O(^3P) + H_2. Journal of Physical Chemistry A, 104 (11). pp. 2308-2325. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170710-141128233

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Abstract

The electronic energies of the lowest ^3A‘ and ^3A‘‘ states of the O(^3P) + H_2 system were calculated for 951 geometries using MOLPRO. The calculations were fitted by a rotating Morse spline method and independently by a generalized London−Eyring−Polanyi−Sato (LEPS) double-polynomial method. A higher accuracy calculation for 112 of these geometries was also performed for both ^3A‘ and ^3A‘‘ to obtain correction potential energy surfaces (PESs) used to raise the accuracy of the original surfaces to about 0.3 kcal/mol. The resulting fitted PESs are presented and compared to each other and to a previous empirical LEPS surface.


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http://dx.doi.org/10.1021/jp992985gDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp992985gPublisherArticle
Additional Information:© 2000 American Chemical Society. Received: August 23, 1999; In Final Form: November 17, 1999. Publication Date (Web): February 23, 2000. Work supported in part by NSF Grant CHE-9810050. S.P.W. was supported by NASA Contract NAS2-14031 to ELORET.
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Funding AgencyGrant Number
NSFCHE-9810050
NASANAS2-14031
Issue or Number:11
Record Number:CaltechAUTHORS:20170710-141128233
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170710-141128233
Official Citation:Chemically Accurate ab Initio Potential Energy Surfaces for the Lowest 3A‘ and 3A‘‘ Electronically Adiabatic States of O(3P) + H2 Stephanie Rogers, Desheng Wang, Aron Kuppermann, and Stephen Walch The Journal of Physical Chemistry A 2000 104 (11), 2308-2325 DOI: 10.1021/jp992985g
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:78904
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:10 Jul 2017 21:32
Last Modified:03 Oct 2019 18:13

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