Single-active-electron potentials are computed for selected molecules, and molecular wave functions with the correct asymptotic behavior are produced. Asymptotic expansion coefficients are extracted from the wave functions and used to compute alignment-dependent ionization yields from molecular tunneling theory. The predictions of molecular tunneling theory are benchmarked by ab initio calculations based on the solution of the time-dependent Schrödinger equation within the single-active-electron approximation.

• Received 13 January 2010

DOI:https://doi.org/10.1103/PhysRevA.81.033416