<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Tsai, Ming-Kang</style></author><author><style face="normal" font="default" size="100%">Jer-Lai Kuo</style></author><author><style face="normal" font="default" size="100%">Lu, Jian-Ming</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">The dynamics and spectroscopic fingerprint of hydroxyl radical generation through water dimer ionization: ab initio molecular dynamic simulation study</style></title><secondary-title><style face="normal" font="default" size="100%">Phys. Chem. Chem. Phys.</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2012</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://dx.doi.org/10.1039/C2CP42331F</style></url></web-urls></urls><publisher><style face="normal" font="default" size="100%">The Royal Society of Chemistry</style></publisher><volume><style face="normal" font="default" size="100%">14</style></volume><pages><style face="normal" font="default" size="100%">13402-13408</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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.&lt;/p&gt;
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