2008/01/18 by D. J. W. Geldart, I Wayan Sudiarta, Geldart, D. J. Wallace +5 · 1 citation
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.0801.2807
openalex publication_date 2008/01/18 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy contributions. Contributions to the energy which are due solely to the perimeter of the clusters are identified. These can be isolated and discarded which greatly simplifies the problem of extrapolation to the large cluster limit. The remaining terms are intrinsic to the interaction of a water molecule with real graphitic layers and an explicit analytical form is given for the potential energy surface. The minimum energy configuration is found to have both hydrogen atoms of the water molecule pointing symmetrically away from the graphitic plane. The electronic interaction in this mode is -16.8 +/- 1.7 kJ/mol for water-graphite and the zero point energy is estimated as 1.3 kJ/mol.