Time-dependent density-functional-theory calculation of strong-field ionization rates of H2

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Abstract

We report a numerical study of strong-field ionization rates of the H 2 molecule using time-dependent density-functional theory (TDDFT). In the dc field limit, TDDFT results for the rate of tunneling ionization agree with molecular Ammosov-Delone-Kralnov (MO-ADK) predictions, as well as results from a complex scaling method at the full configuration interaction level. Our study demonstrates the effect of photon energy, molecular vibration, and orientation on the ionization. Calculated rates for 800-nm lasers are about four times greater than the values predicted by the slowly varying field approximation for tunneling ionization. The rate for the ground vibrational state is higher than that of the fixed nuclei value at the equilibrium distance. This difference decreases with increasing field intensity. When the field intensity is sufficiently high, the two rates are very similar, and the fixed nuclear distance rate may be used to approximate the ground-vibrational-state rate. TDDFT methods predict an anisotropy slightly larger than the prediction obtained from the MO-ADK method. We also find that the field intensity plays a role in the anisotropy, which the MO-ADK results do not show.

Original languageEnglish
Article number023407
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume82
Issue number2
DOIs
StatePublished - Aug 6 2010

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