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Quantum dynamics of proton migration in H2O dications: H2 + formation on ultrafast timescales
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Image of FIG. 1.
FIG. 1.

Schematic representation of the apparatus used to generate few-cycle pulses in the present experiments (see text). Pulses 10 fs long and of 150 μJ energy were focused using a 5 cm curved mirror located within an ultrahigh vacuum chamber so as to yield peak laser intensities in the 1015 W cm−2 range at focused spot where the laser-molecular interaction occurred. Ions formed in this interaction were accelerated into a 20 cm long time-of-flight (TOF) spectrometer. A typical TOF spectrum showing H2 + ions from H2O is shown. Also shown are typical traces of the laser pulse duration and the phase, as deduced by SPIDER (see text).

Image of FIG. 2.
FIG. 2.

Two-dimensional contour plots of the potential energy surface of H2O2+ for θ = 30°, 60°, 90°, and 120° clearly showing the two dissociation channels OH+ + H+ and H+ + OH+.

Image of FIG. 3.
FIG. 3.

A section through the fitted potential energy surface of the H2O2+ dication along with ab initio data points at θ = 30°, 60°, 90°, and 120° for r 12 = 2.0 au. Inset shows the coordinate system used for PES calculation.

Image of FIG. 4.
FIG. 4.

A section through the dication potential energy surface along with ab initio data points at θ = 30°, 60°, 90°, and 120° with r 12 (au) and r 13 (au) changing simultaneously.

Image of FIG. 5.
FIG. 5.

Three-dimensional probability density plots for the wave packet at different time intervals for γ = 90° (left) andγ = 175° (right) during evolution for an initial wave packet at t = 0. Inset shows the Jacobi coordinate system.

Image of FIG. 6.
FIG. 6.

Norm calculated for the evolving wave packet in the H2 + channel (r < 3.0 au and R > 2.0 au).

Image of FIG. 7.
FIG. 7.

Expectation value of r and R calculated at each time step in the H2 + channel.


Generic image for table
Table I.

Parameters of the H2O2+ potential energy surface, in Å.

Generic image for table
Table II.

Grid parameters used in the present study.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum dynamics of proton migration in H2O dications: H2+ formation on ultrafast timescales