In the strong field molecular tunneling ionization theory of Tong et al. [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.
S. Zhao et al., "Determination of Structure Parameters in Strong-Field Tunneling Ionization Theory of Molecules," Physical Review A - Atomic, Molecular, and Optical Physics, vol. 81, no. 3, American Physical Society (APS), Mar 2010.
The definitive version is available at https://doi.org/10.1103/PhysRevA.81.033423
Keywords and Phrases
Electron Models; Ionization Rates; Iteration Method; Linear Molecules; New Parameters; Orbital Waves; Strong Field; Structure Parameter; Tunneling Ionization; Tunneling Ionization Theory, Asymptotic Analysis; Chemical Bonds; Ionization; Molecular Modeling; Molecular Orbitals; Molecules; Particle Detectors; Tunneling (Excavation); Wave Functions; Wind Tunnels, Density Functional Theory
International Standard Serial Number (ISSN)
Article - Journal
© 2010 American Physical Society (APS), All rights reserved.
01 Mar 2010