Extended active space CASSCF/MRSD CI calculations of the barrier height for the reaction O+H/sub 2/. -->. OH+H

Journal Article · Fri May 15 00:00:00 EDT 1987 · J. Chem. Phys.; (United States)

OSTI ID:6889855

Walch, S P

The convergence of the barrier height for the O+H/sub 2/..-->..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+H/sub 2/ 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 5sigma2..pi.. 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.

• Research Organization: Eloret Institute, Sunnyvale, California 94087
• OSTI ID: 6889855
• Journal Information: J. Chem. Phys.; (United States), Vol. 86:10
• Country of Publication: United States
• Language: English

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