1994The Journal of Chemical PhysicsRequires access

Calculation of the intermolecular bound states for water dimer

Stuart C. Althorpe, David C. Clary

Open publisher page 83 citations

Abstract

The intermolecular bound states of (H2O)2 are calculated using a simple approach previously found successful for (HF)2. The monomer bond lengths and bond angles are held fixed, and the angular part of the Hamiltonian is solved variationally at three values of the intermolecular radial coordinate. The results enable comparisons of the tunneling splittings obtained from three potential energy surfaces to be made with experiment. Estimates of three of the intermolecular vibrational frequencies are also obtained.

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What this paper is about

The intermolecular bound states of (H2O)2 are calculated using a simple approach previously found successful for (HF)2. The monomer bond lengths and bond angles are held fixed, and the angular part of the Hamiltonian is solved variationally at three values of the intermolecular radial coordinate. The results enable comparisons of the tunneling splittings obtained from three potential energy surfaces to be made with experiment. Estimates of three of the intermolecular vibrational frequencies are also obtained.

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Available abstract

The intermolecular bound states of (H2O)2 are calculated using a simple approach previously found successful for (HF)2. The monomer bond lengths and bond angles are held fixed, and the angular part of the Hamiltonian is solved variationally at three values of the intermolecular radial coordinate. The results enable comparisons of the tunneling splittings obtained from three potential energy surfaces to be made with experiment. Estimates of three of the intermolecular vibrational frequencies are also obtained.

Key concepts: Intermolecular force, Dimer, Water dimer, Chemistry, Hamiltonian (control theory), Bound state, Atomic physics, Monomer

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