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Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction O+H2→OH+H.
- Source :
-
Journal of Chemical Physics . 5/15/1987, Vol. 86 Issue 10, p5670. 6p. - Publication Year :
- 1987
-
Abstract
- The convergence of the barrier height for the O+H2→OH+H reaction has been 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→2p’ correlation terms to the active space lowers the barrier to the O+H2 reaction by about 2.0 kcal/mol, 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 5σ2π active space lead to a barrier height of 12.7 kcal/mol. Including an estimate of the CI contraction error and basis set superposition error leads to 12.4 kcal/mol as the best estimate of the barrier height. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 86
- Issue :
- 10
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7667655
- Full Text :
- https://doi.org/10.1063/1.452544