✍ Scribed by Zdzisław Latajka; Steve Scheiner; Henryk Ratajczak
No coin nor oath required. For personal study only.
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 BrH-NH, contains both the neutral and ion pairs as recognizable minima with either basis set. The same is true for BrH-NH&H, 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 axls.
📜 SIMILAR VOLUMES
Different schemes are explored for the calculation of the proton transfer process in the hydrogen bonded cation [CH30H \* H NH3]'. Results from ab-initio calculations with the STO-3G, 3-21G and 4-31G basis sets, are compared in search for an efficient reliable scheme to study the potential energy cu