Vibrationally resolved transition state spectroscopy of the F + H2 and F + CH4 reactions
β Scribed by Yacovitch, Tara I.; Garand, Etienne; Kim, Jongjin B.; Hock, Christian; Theis, Thomas; Neumark, Daniel M.
- Book ID
- 115311480
- Publisher
- Royal Society of Chemistry
- Year
- 2012
- Tongue
- English
- Weight
- 766 KB
- Volume
- 157
- Category
- Article
- ISSN
- 1359-6640
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π SIMILAR VOLUMES
A sudden IransiIion state theory IS used LO show that Ihe recenl ab initio computarlons or Fnsch. Bmhley and Schaerer or the saddle poim properries of the FH 2 system are compatible uilh thermal rale and molecular beam expcrimcnw
HF is produced vibrationally-rotationally excited in the gas phase systems F + CH 4 and F + CH2F 2. The nascent vibrational distributions observed by IR chemiluminescence for the primary hydrogen abstractions are NI:Nz:N 3 = 30 : 58 : 12 and 36 : 45 : 19 respectively, in fair agreement with publishe
Using a large. balanced one-electron basis set. fully optimized reaclion space (FOFG) calculations LO optimize the orbitals and to estimate the inkrnal correlalion energy. multi-reference configuration interaclion calculations including all single and double excitations out of the FORS rere.rence sp