The effect of non-bonded H ⋯ H potentials on calculated molecular conformations and steric energies
✍ Scribed by D.N.J. White; M.J. Bovill
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 406 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0022-2860
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## Abstract In the present paper, kinetic isotope effects of the title reaction are studied with canonical variational transition state theory on the modified Wang Bowman (MWB) potential energy surface (PES) (__Chem Phys Lett__ 2005, 409, 249) and the ab initio calculations at the quadratic configu
Unimolecular dissociations of CFaH into (1) CF2(1AI ) + HF, (2) CF 3 + H and (3) CF2H + F were studied by means of RRKM and PST calculations on an ab initio potential energy surface. Activation energies for the three channels (1), ( 2) and (3) are 73.95, 108.20 and 130.02 kcal/mol at G2 level, respe