@article {C2CP42331F,
	title = {The dynamics and spectroscopic fingerprint of hydroxyl radical generation through water dimer ionization: ab initio molecular dynamic simulation study},
	journal = {Phys. Chem. Chem. Phys.},
	volume = {14},
	year = {2012},
	note = {n/a},
	pages = {13402-13408},
	publisher = {The Royal Society of Chemistry},
	abstract = {<p>Water decomposition process was investigated by ab initio molecular dynamic simulations using a model of (H2O)2+ clusters. The proton transfer (PT) process from the cationic H-donor water to the H-acceptor water for the formation of (HO[radical dot])[middle dot]H3O+ was predicted as about 90 fs on average calculated at CCSD level of theory. The valence-electron transfer (VET) process through the formation of hemibond interaction between neutral and cationic water{,} (H2O)2+{,} was also identified in several collected trajectories. Both PT and VET processes were found to propagate along two orthogonal reaction coordinates{,} the former was through an intermolecular hydrogen bond and the latter required oxygen-oxygen hemibonding. Significant difference of the theoretical electronic transitions along the VET trajectories was also observed in comparison with the non-VET cases{,} being calculated at SAC-CI level. The strong absorption features of hemibonding (H2O)2+ may introduce an interesting consideration for experimental design to monitor the water decomposition process.</p>
},
	doi = {10.1039/C2CP42331F},
	url = {http://dx.doi.org/10.1039/C2CP42331F},
	author = {Tsai, Ming-Kang and Jer-Lai Kuo and Lu, Jian-Ming}
}
