Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction: O + H/sub 2/ yields OH + H
Abstract
The convergence of the barrier height for the O + H/sub 2/ yields OH + H reaction was studied as a function of the size of the active space and basis set completeness. The barrier height is rapidly convergent with respect to expansion of the active space. Addition of 2p yields 2p' correlation terms to the active space lowers the barrier to the O + H/sub 2/ reaction by about 2.0 kcal/mole, but addition of 3d and other terms has little additional effect. Multireference singles and doubles contracted CI plus Davidson's correction calculations using a (5s5p3d2f1g/4s3p2d1f) basis set with a 5 sigma 2 pi active space lead to a barrier height of 12.7 kcal/mole. Including an estimate of the CI contraction error and basis set superposition error leads to 12.4 kcal/mole as the best estimate of the barrier height.
- Authors:
- Publication Date:
- Research Org.:
- Eloret Corp., Sunnyvale, CA (USA)
- OSTI Identifier:
- 6734975
- Report Number(s):
- N-87-16084; NASA-CR-180138; NAS-1.26:180138
- Resource Type:
- Technical Report
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; HYDROGEN; REACTION KINETICS; HYDROXYL RADICALS; OXYGEN; FLAME PROPAGATION; POTENTIAL ENERGY; THEORETICAL DATA; DATA; ELEMENTS; ENERGY; INFORMATION; KINETICS; NONMETALS; NUMERICAL DATA; RADICALS; 400201* - Chemical & Physicochemical Properties
Citation Formats
Walch, S P. Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction: O + H/sub 2/ yields OH + H. United States: N. p., 1986.
Web.
Walch, S P. Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction: O + H/sub 2/ yields OH + H. United States.
Walch, S P. 1986.
"Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction: O + H/sub 2/ yields OH + H". United States.
@article{osti_6734975,
title = {Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction: O + H/sub 2/ yields OH + H},
author = {Walch, S P},
abstractNote = {The convergence of the barrier height for the O + H/sub 2/ yields OH + H reaction was studied as a function of the size of the active space and basis set completeness. The barrier height is rapidly convergent with respect to expansion of the active space. Addition of 2p yields 2p' correlation terms to the active space lowers the barrier to the O + H/sub 2/ reaction by about 2.0 kcal/mole, but addition of 3d and other terms has little additional effect. Multireference singles and doubles contracted CI plus Davidson's correction calculations using a (5s5p3d2f1g/4s3p2d1f) basis set with a 5 sigma 2 pi active space lead to a barrier height of 12.7 kcal/mole. Including an estimate of the CI contraction error and basis set superposition error leads to 12.4 kcal/mole as the best estimate of the barrier height.},
doi = {},
url = {https://www.osti.gov/biblio/6734975},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Dec 01 00:00:00 EST 1986},
month = {Mon Dec 01 00:00:00 EST 1986}
}