Z. Latajka, S. Scheiner and H. Ratajczak, the proton position in hydrogen halide-amine complexes. BrH-NH3 and BrH-NH2CH3: Chem. phys. letters 135 (1987) 367

The proton position in hydrogen halide-a

The proton position in hydrogen halide-amine complexes. BrH-NH3 and BrH-NH2CH3

✍ Zdzisław Latajka; Steve Scheiner; Henryk Ratajczak 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 635 KB

The possibility of proton transfer in the title complexes to form the ion pair is studied by ab initio methods at the SCF and correlated levels using a double-c basis set augmented by (I) a standard set of polanzation functions and (II) a more diffuse set. At the SCF level, the potential surface for