Analysis of hydrogen bond energies and hydrogen bonded networks in water clusters (H2O)20 and (H2O)25 using the charge-transfer and dispersion terms
Author:
- 17 April 2014
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 16 (23) , 11310-11317
Abstract
The hydrogen bonds and their networks in the water clusters (H2O)20 and (H2O)25 are characterized using the charge-transfer and dispersion terms for every pair of water molecules (Wa, Wd) in the clusters. The terms are evaluated by the perturbation theory based on the ab initio locally projected molecular orbitals (LPMO PT) developed by the present author. The relative binding energies among the isomers evaluated by the LPMO PT agree with those of the high level ab initio wave function based theories. A strong correlation between and for the hydrogen bonded pairs is found. The pair-wise interaction energies are characterized by the types of hydrogen-donor (Wd) and hydrogen-acceptor (Wa) water molecules. The strongest pair is that of the D2A1 water molecule as a hydrogen-acceptor and the D1A2 water molecule as a hydrogen-donor, where the DnAm water molecule implies that the water molecule has n hydrogen bonding O–H and m accepting H⋯O. The intra-molecular deformation as well as the O⋯O distance is also dependent on the types of hydrogen bonded pairs. The ring structures in the cluster are classified by the pattern of alignment of the hydrogen bonds. The lengthening of the hydrogen-bonding OH of Wd is strongly correlated with the charge-transfer energy.Keywords
This publication has 27 references indexed in Scilit:
- Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular TailoringThe Journal of Physical Chemistry Letters, 2012
- Energy analysis of weak electron-donor–acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion termsPhysical Chemistry Chemical Physics, 2012
- Dispersion energy evaluated by using locally projected occupied and excited molecular orbitals for molecular interactionThe Journal of Chemical Physics, 2011
- Low-Energy Networks of the T-Cage (H2O)24 Cluster and Their Use in Constructing Periodic Unit Cells of the Structure I (sI) Hydrate LatticeJournal of the American Chemical Society, 2009
- Absolutely Local Excited Orbitals in the Higher Order Perturbation Expansion for the Molecular InteractionThe Journal of Physical Chemistry B, 2008
- The single excitation perturbation expansion theory based on the locally projected molecular orbitals for molecular interaction: Comparison with the counterpoise corrected energyChemical Physics Letters, 2006
- The spectroscopic signature of the “all-surface” to “internally solvated” structural transition in water clusters in the n=17–21 size regimeThe Journal of Chemical Physics, 2005
- Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitationsThe Journal of Chemical Physics, 2004
- Atlas of Optimal Proton Configurations of Water Clusters in the Form of Gas Hydrate CavitiesJournal of Structural Chemistry, 2002
- Graph Theoretical Generation and Analysis of Hydrogen-Bonded Structures with Applications to the Neutral and Protonated Water Cube and Dodecahedral ClustersThe Journal of Physical Chemistry A, 1998