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2009•International Journal of Quantum ChemistryRequires access

Potential energy calculations for various water dimer configurations

Neil R. Kestner, Marshall D. Newton, T. L. Mathers

Open publisher page 2 citations

Abstract

Intermolecular potential energy curves are presented and analyzed for three different water dimer structures: the normal hydrogen-bonded structure (Cs); a weakly hydrogen-bonded structure (C1) thought to be important in encounters of hydrated ions in aqueous solution; and a repulsive configuration (C2h) characterized by a head-on approach of hydrogen atoms (OH … HO). Results are based on ab initio calculations [SCF and CI (at the MP2 level), with and without counterpoise (CP) correction for basis set superposition error (BSSE)] and also a recent semiempirical effective pair potential (RWK2). The CP corrections have a significant effect on the location and depth of the potential wells for the hydrogen-bonded structures, even when CI and extended basis sets are employed.

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What this paper is about

Intermolecular potential energy curves are presented and analyzed for three different water dimer structures: the normal hydrogen-bonded structure (Cs); a weakly hydrogen-bonded structure (C1) thought to be important in encounters of hydrated ions in aqueous solution; and a repulsive configuration (C2h) characterized by a head-on approach of hydrogen atoms (OH … HO). Results are based on ab initio calculations [SCF and CI (at the MP2 level), with and without counterpoise (CP) correction for basis set superposition error (BSSE)] and also a recent semiempirical effective pair potential (RWK2). The CP corrections have a significant effect on the location and depth of the potential wells for the hydrogen-bonded structures, even when CI and extended basis sets are employed.

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Available abstract

Intermolecular potential energy curves are presented and analyzed for three different water dimer structures: the normal hydrogen-bonded structure (Cs); a weakly hydrogen-bonded structure (C1) thought to be important in encounters of hydrated ions in aqueous solution; and a repulsive configuration (C2h) characterized by a head-on approach of hydrogen atoms (OH … HO). Results are based on ab initio calculations [SCF and CI (at the MP2 level), with and without counterpoise (CP) correction for basis set superposition error (BSSE)] and also a recent semiempirical effective pair potential (RWK2). The CP corrections have a significant effect on the location and depth of the potential wells for the hydrogen-bonded structures, even when CI and extended basis sets are employed.

Key concepts: Counterpoise, Water dimer, Dimer, Ab initio, Basis set, Chemistry, Hydrogen bond, Interaction energy

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