The Proton Position in Hydrogen Halide - Amine Complexes. BrH-NH3 and BrH-NH2CH3
Chemical Physics Letters
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-ζ basis set augmented by (I) a standard set of polarization functions and (II) a more diffuse set. At the SCF level, the potential surface for BrH-NH3 contains both the neutral and ion pairs as recognizable minima with either basis set. The same is true for BrH-NH2CH3 with basis I while the only minimum present in the II surface is the ion pair. In all cases, inclusion of electron correlation via second-order MP theory leads to a potential with a single broad minimum in which the equilibrium proton position is displaced toward the middle of the Br...N axis.
Latajka, Zdzisław; Scheiner, Steve; and Ratajczak, H., "The Proton Position in Hydrogen Halide - Amine Complexes. BrH-NH3 and BrH-NH2CH3" (1987). Chemistry and Biochemistry Faculty Publications. Paper 572.