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Z .Chemical Physics 232 1998 321328 Towards quantitative diatomics-in-molecules model for the water

Summary: Z .Chemical Physics 232 1998 321­328
Towards quantitative diatomics-in-molecules model for the water
B.L. Grigorenko a
, A.V. Nemukhin a
, V.A. Apkarian b
Department of Chemistry, Moscow State UniĠersity, Moscow, 119899, Russian Federation
Department of Chemistry, UniĠersity of California, IrĠine, CA 92697-2025, USA
Received 18 November 1997
Z .The diatomics-in-molecules DIM model is developed for the water molecule which allows us to extend the set of
molecular parameters quantitatively predicted with the help of this theory. It is shown that not only mixing of the neutral and
ionic states when constructing the polyatomic basis functions as prescribed by the previous works is necessary for an
accurate description of the ground state potential energy surface, but certain corrections due to a multicenter charge
distribution in the polyatomic molecule are required. The results of new ab initio calculations for the potential curves of the
ion-pair states of OH are employed. Finally, the energies of H O are obtained from the 9=9 DIM Hamiltonian matrix what2
makes feasible further applications of this surface in molecular dynamics simulations of water containing intermolecular
complexes. The molecular constants predicted by DIM including harmonic frequencies are perfectly consistent with the


Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine


Collections: Chemistry