Determination of structure parameters in strong-field tunneling ionization theory of molecules

Song Feng Zhao*, Cheng Jin, Anh Thu Le, Tsin-Fu Jiang, C. D. Lin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

83 Scopus citations


In the strong field molecular tunneling ionization theory of Tong [Phys. Rev. A 66, 033402 (2002)], the ionization rate depends on the asymptotic wave function of the molecular orbital from which the electron is removed. The orbital wave functions obtained from standard quantum chemistry packages in general are not good enough in the asymptotic region. Here we construct a one-electron model potential for several linear molecules using density functional theory. We show that the asymptotic wave function can be improved with an iteration method and after one iteration accurate asymptotic wave functions and structure parameters are determined. With the new parameters we examine the alignment-dependent tunneling ionization probabilities for several molecules and compare with other calculations and with recent measurements, including ionization from inner molecular orbitals.

Original languageEnglish
Article number033423
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Issue number3
StatePublished - 29 Mar 2010

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