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Updated: Jun 24, 2026
10:37
Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Degree of initial hole localization/delocalization in ionized water clusters
Piotr A Pieniazek1, Eric J Sundstrom, Stephen E Bradforth
1Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA.
The Journal of Physical Chemistry. A
|March 14, 2009
Summary
Investigating ionized liquid water, this study reveals that hydrogen bond geometry significantly impacts electronic delocalization. Computational methods show partially delocalized electronic states in water clusters, offering insights into water
Area of Science:
- Computational Chemistry
- Physical Chemistry
- Quantum Chemistry
Background:
- The electronic structure of ionized bulk liquid water is complex.
- Hydrogen bonding network geometry influences electronic couplings and delocalization.
Purpose of the Study:
- To investigate the electronic structure of ionized water clusters.
- To understand the evolution of electronic states from dimer to higher clusters.
- To analyze the effect of hydrogen bonding on electronic delocalization.
Main Methods:
- High-level coupled cluster calculations on water clusters.
- Analysis of electronic states, spacings, and transition strengths.
- Application of Dyson orbital analysis.
Main Results:
- Electronic states of the water hole show partially delocalized character.
- Hydrogen bond geometry significantly affects electronic delocalization.
- Methodology extended from water dimer cation to higher clusters.
Conclusions:
- The electronic structure of ionized water is conformation-dependent.
- Dyson orbital analysis confirms partial delocalization of electronic states.
- Transient absorption spectra can monitor the time evolution of the ionized system.
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