Irradiation of isolated water molecules by few-cycle pulses of intense infrared laser light can give rise to ultrafast rearrangement resulting in formation of the H2+ ion. Such unimolecular reactions occur on the potential energy surface of the H2O2+ dication that is accessed when peak laser intensities in the 1015 W cm−2 range and pulse durations as short as 9–10 fs are used; ion yields of ∼1.5% relative to the H2O+ ion are measured. We also study such reactions by means of time-dependent wavepacket dynamics on an ab initio potential energy surface of the dication and show that a proton, generated from O–H bond rupture, migrates towards the H-atom, and forms vibrationally excited H2+ in a well-defined spatial zone.
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Research Article| January 13 2012
Quantum dynamics of proton migration in H2O dications: H2+ formation on ultrafast timescales
Ashwani K. Tiwari;
Manish Garg, Ashwani K. Tiwari, Deepak Mathur; Quantum dynamics of proton migration in H2O dications: H2+ formation on ultrafast timescales. J. Chem. Phys. 14 January 2012; 136 (2): 024320. https://doi.org/10.1063/1.3676086
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