Determination of structure parameters in strong-field tunneling ionization theory of molecules
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 pack...
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| Veröffentlicht in: | Physical review. A, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2010-03, Vol.81 (3), Article 033423 |
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| container_title | Physical review. A, Atomic, molecular, and optical physics |
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| creator | Zhao, Song-Feng Jin, Cheng Le, Anh-Thu Jiang, T. F. Lin, C. D. |
| description | 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. |
| doi_str_mv | 10.1103/PhysRevA.81.033423 |
| format | Article |
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| ispartof | Physical review. A, Atomic, molecular, and optical physics, 2010-03, Vol.81 (3), Article 033423 |
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| source | APS_美国物理学会期刊 |
| subjects | ASYMPTOTIC SOLUTIONS ATOMIC AND MOLECULAR PHYSICS CALCULATION METHODS COMPARATIVE EVALUATIONS DENSITY FUNCTIONAL METHOD ELECTRONS ELEMENTARY PARTICLES EVALUATION FERMIONS FUNCTIONS IONIZATION LEPTONS MATHEMATICAL SOLUTIONS MOLECULAR ORBITAL METHOD MOLECULES POTENTIALS TUNNEL EFFECT VARIATIONAL METHODS WAVE FUNCTIONS |
| title | Determination of structure parameters in strong-field tunneling ionization theory of molecules |
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