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Title: Theoretical characterization of the potential energy surface for H+O/sub 2//r arrow/HO*/sub 2/ /r arrow/HO+O. II. The potential for H atom exchange in HO/sub 2/

Abstract

The results of CASSCF/multireference contracted CI calculations with large ANO basis sets are presented for the exchange region of the HO/sub 2/ potential energy surface. The saddle point for H atom exchange is /approx/13 kcal/mol below the energy of H+O/sub 2/; therefore, this region of the surface will be accessible during H+O/sub 2/ recombination and metathesis reactions.

Authors:
;
Publication Date:
Research Org.:
ELORET Institute, Sunnyvale, California 94087(US); Theoretical Division, Sandia National Laboratories, Livermore, California 94551-0969
OSTI Identifier:
6006881
Resource Type:
Journal Article
Journal Name:
J. Chem. Phys.; (United States)
Additional Journal Information:
Journal Volume: 91:4
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; HYDROGEN; CHEMICAL REACTION KINETICS; OXYGEN; COMBUSTION; COMBUSTION PRODUCTS; CONFIGURATION INTERACTION; POTENTIAL ENERGY; RADICALS; RECOMBINATION; CHEMICAL REACTIONS; ELEMENTS; ENERGY; KINETICS; NONMETALS; OXIDATION; REACTION KINETICS; THERMOCHEMICAL PROCESSES; 400800* - Combustion, Pyrolysis, & High-Temperature Chemistry

Citation Formats

Walch, S P, and Rohlfing, C M. Theoretical characterization of the potential energy surface for H+O/sub 2//r arrow/HO*/sub 2/ /r arrow/HO+O. II. The potential for H atom exchange in HO/sub 2/. United States: N. p., 1989. Web.
Walch, S P, & Rohlfing, C M. Theoretical characterization of the potential energy surface for H+O/sub 2//r arrow/HO*/sub 2/ /r arrow/HO+O. II. The potential for H atom exchange in HO/sub 2/. United States.
Walch, S P, and Rohlfing, C M. 1989. "Theoretical characterization of the potential energy surface for H+O/sub 2//r arrow/HO*/sub 2/ /r arrow/HO+O. II. The potential for H atom exchange in HO/sub 2/". United States.
@article{osti_6006881,
title = {Theoretical characterization of the potential energy surface for H+O/sub 2//r arrow/HO*/sub 2/ /r arrow/HO+O. II. The potential for H atom exchange in HO/sub 2/},
author = {Walch, S P and Rohlfing, C M},
abstractNote = {The results of CASSCF/multireference contracted CI calculations with large ANO basis sets are presented for the exchange region of the HO/sub 2/ potential energy surface. The saddle point for H atom exchange is /approx/13 kcal/mol below the energy of H+O/sub 2/; therefore, this region of the surface will be accessible during H+O/sub 2/ recombination and metathesis reactions.},
doi = {},
url = {https://www.osti.gov/biblio/6006881}, journal = {J. Chem. Phys.; (United States)},
number = ,
volume = 91:4,
place = {United States},
year = {Tue Aug 15 00:00:00 EDT 1989},
month = {Tue Aug 15 00:00:00 EDT 1989}
}