Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers
作者： Ayako Furuhama , Michel Dupuis , Kimihiko Hirao
DOI: 10.1039/B713456H
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摘要: We analyze the short-time dynamics of 'cyclic' and 'branched' water tetramers after an ionization event, with aid a scheme that partitions kinetic energy solute plus solvent system into separate (or bath) contributions, using instantaneous internal coordinates atomic velocities. The analysis supports partitioning tetrameric systems two subsystems, 'reactive trimer' 'solvent' molecule. partitioned exhibits features, broad peak assigned to interaction between sub-systems sharper arising from proton transfer occurs upon ionization. It is found stability hydroxyl radical formed sensitive configuration molecules around ionized at moment event.
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