Density functional theoretical study of pKa of RCOOH (RH, CH3, and C2H5) using the combination of the extended clusters-continuum model

Density functional studies of the carbon

Density functional studies of the carbonium ion species CH+5, C2H+7 and C3H+9

✍ Simon J. Collins; Patrick J. O'Malley 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 447 KB

The carbonium ion structures CH: , C2 H: and C3H9+ were investigated using Hat-tree-Fock, post Hartree-Fock (MP2 ) and density functional methods (DFf). Reaction energetics calculated by DFP methods show good agreement with experimental data and are comparable with correlated levels of HF theory. Th