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
Pages
4
From page
89
To page
92
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
Serial Year
1995
Journal title
Chemical Physics Letters
Record number
1774880
Link To Document