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Zhu, Jinzhen (2020): Quantum simulation of dissociative ionization of H-2(+) in full dimensionality with a time-dependent surface-flux method. In: Physical Review A, Vol. 102, No. 5, 053109

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The dissociative ionization of H-2(+) in a linearly polarized, 400-nm laser pulse is simulated by solving a three-particle time-dependent Schrodinger equation in full dimensionality without using any data from quantum chemistry computation. The joint energy spectrum (JES) is computed using a time-dependent surface-flux method, the details of which are given. The calculated ground energy is -0.597 atomic units and the internuclear distance is 1.997 atomic units if the kinetic energy term of protons is excluded, consistent with the reported precise values from quantum chemistry computation. If the kinetic term of the protons is included, the ground energy is -0.592 atomic units with an internuclear distance of 2.05 atomic units. Energy sharing is observed in JES and we find the peak of the JES with respect to the nuclear kinetic energy release is within 2-4 eV, which is different from previous two-dimensional computations (over 10 eV), but is close to the reported experimental values. The projected energy distribution on the azimuth angles shows that the electron and the protons tend to dissociate in the direction of polarization of the laser pulse.

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