Journal
PHYSICAL REVIEW A
Volume 89, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.89.033412
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Funding
- Danish Center for Scientific Computation
- Danish Natural Science Research Council
- Aarhus University Research Foundation
- ERC-StG [277767 - TDMET]
- Russian Foundation for Basic Research [14-02-92110]
- Japan Society for the Promotion of Science
- Grants-in-Aid for Scientific Research [25247069, 23540465] Funding Source: KAKEN
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The weak-field asymptotic theory of tunneling ionization in a static electric field is applied to H2O. The orientation dependence of the ionization rate is studied. The use of polarization-consistent basis sets with up to heptuble-zeta accuracy and variationally optimized exponents improves the asymptotic form of the wave function and allows for an accurate extraction of the structure factor defining the ionization rate. The results are presented based on Hartree-Fock wave functions and density functional theory. The density functional theory reproduces closely the experimental vertical ionization potential. We find that the rate peaks at an angle of 81 degrees between the field and molecular principal inertial axis through the O atom. The predictions for the orientation dependence of the rate are compared to available theoretical results.
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