Activation barriers of the title reactions are calculated usmg a DZ + P basis set with diffuse p functions on negative ions. In the correlation effects, which are large and negatwe, the importance of single and triple excitations is stressed-The barrier for the reactmn of H-with CH3F is 12. kJ/molc.
✦ LIBER ✦
MBPT And coupled-cluster activation barriers. The model SN2 reaction: H−+CH3F*lrhar2;CH4+F−
✍ Scribed by Miroslav Urban; Geerd H.F. Diercksen; Ivan Černušák; Zdeněk Havlas
- Book ID
- 118319218
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 276 KB
- Volume
- 159
- Category
- Article
- ISSN
- 0009-2614
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The insertion reactions of the titanium atom cation Ti F into HF, HCl, H O, H S, NH , PH , CH , and SiH have been studied by ab initio molecular orbital 2 2 3 3 4 4 theory. All these reactions involve the initial formation of an intermediate complex followed by a hydrogen migration process via a tr