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. doi:10.1021/jp992985g. 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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| 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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| Issue or Number: | 11 | |||||||||
| DOI: | 10.1021/jp992985g | |||||||||
| 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: | 15 Nov 2021 17:44 |
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