The properties of ion-water clusters. I. The protonated 21-water cluster
Abstract
The ab initio atom-centered density-matrix propagation approach and the multistate empirical valence bond method have been employed to study the structure, dynamics, and rovibrational spectrum of a hydrated proton in the "magic" 21 water cluster. In addition to the conclusion that the hydrated proton tends to reside on the surface of the cluster, with the lone pair on the protonated oxygen pointing "outwards," it is also found that dynamical effects play an important role in determining the vibrational properties of such clusters. This result is used to analyze and complement recent experimental and theoretical studies.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- August 2005
- DOI:
- 10.1063/1.2007628
- Bibcode:
- 2005JChPh.123h4309I
- Keywords:
-
- 36.40.Mr;
- 36.40.Cg;
- 31.15.Ar;
- 31.15.Rh;
- 33.15.Bh;
- 33.20.Vq;
- 33.20.Tp;
- 33.15.Mt;
- Spectroscopy and geometrical structure of clusters;
- Electronic and magnetic properties of clusters;
- Ab initio calculations;
- Valence bond calculations;
- General molecular conformation and symmetry;
- stereochemistry;
- Vibration-rotation analysis;
- Vibrational analysis;
- Rotation vibration and vibration-rotation constants