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 OH…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 :
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