A density functional theory study of dimers of hydrophosphoryl compounds and proton transfer in them
โ Scribed by Yu. V. Babin; A. V. Prisyazhnyuk; Yu. A. Ustynyuk
- Book ID
- 110183953
- Publisher
- International Academic Publishing Co (Nauka/Interperiodica)
- Year
- 2008
- Tongue
- English
- Weight
- 320 KB
- Volume
- 82
- Category
- Article
- ISSN
- 0036-0244
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๐ SIMILAR VOLUMES
The hybrid density functional theory (DFT) has been applied to model the proton transfer reaction between methane and methyl radicals. The obtained results were compared with the ROHF and MP2 ab initio calculations and the experimental results. Several basis sets from 6-31G(d) to 6-311 + + G(3df, 3p
The effect of fluorine substitution on the proton transfer barrier (DE PT ) of malonaldehyde (1) has been investigated with the aid of density functional theory (DFT) calculations carried out at the B3LYP/cc-pVTZ level of theory. The results indicate that fluorine substitution in 1 increases the ene
## Abstract The geometries, interaction energies, and vibrational properties of (HF)~2~, (HCl)~2~, and (HBr)~2~ have been investigated using a variety of hybrid density functional methods and the 6โ311+G(2df,p) basis set. Although most of the density functional methods predict geometries in reasona