The reaction energy profile for H q OH ¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ž . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th
OH + H2 → H2O + H. The importance of ‘exact exchange’ in density functional theory
✍ Scribed by Jon Baker; Jan Andzelm; Max Muir; Peter R. Taylor
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 476 KB
- Volume
- 237
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
The rate constant for the reaction between OH and vibrationally excited H2, OH + H 2 (v = 1) ~ H20 + H, has been measured directly at 298 K. kol is found to be (7.5 -+ 3) X 10 -13 cma/molecule s, corresponding to a vibrational rate enhancement ofkol/koo = (1.2 -+ 0.4) X 102.
## Abstract The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistries—HF, MP2, and several density functionals paired with the 6‐3
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