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Regular version of the site

Article

Structure factors for tunneling ionization rates of molecules: General grid-based methodology and convergence studies

Journal of Chemical Physics. 2018. Vol. 149. No. 16. P. 164107-1-164107-9.
Dnestryan A. I., Tolstikhin O. I., Madsen L. B., Jensen F.

We present a general methodology for evaluating structure factors defining the orientation dependence
of tunneling ionization rates of molecules, which is a key process in strong-field physics. The method
is implemented at the Hartree-Fock level of electronic structure theory and is based on an integralequation
approach to the weak-field asymptotic theory of tunneling ionization, which expresses the
structure factor in terms of an integral involving the ionizing orbital and a known analytical function.
The evaluation of the required integrals is done by three-dimensional quadrature which allows
calculations using conventional quantum chemistry software packages. This extends the applications
of the weak-field asymptotic theory to polyatomic molecules of almost arbitrary size. The method
is tested by comparison with previous results and illustrated by calculating structure factors for the
two degenerate highest occupied molecular orbitals (HOMOs) of benzene and for the HOMO and
HOMO-1 of naphthalene