Title of article :
How reliable is the Lippincott-Schroeder potential for the OH…N hydrogen bonded fragment in the gas phase?
Author/Authors :
Vener، نويسنده , , M.V.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1995
Abstract :
Ab initio calculations at the MP2 level of theory, with a 6–31 G basis set which includes polarization functions on the atoms involved in the H bond, are performed on the hydrogen-bonded phenol-NH3 complex. The equilibrium O…N distance (Re) is equal to 2.837 Å. The potential profile along the proton coordinate at a fixed O…N distance V(r, Re) only one minimum. Its shape is verified by calculation of the OH stretch frequency. The Lippincott-Schroeder potential is able to reproduce the shape of the V(r, Re) function for systems with an OH…N fragment in the gas phase only if some its parameters are calibrated to fit high-level ab initio data.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters