Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential
| Autor: | Pascal Krause, H. Bernhard Schlegel |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Chemistry
Photoionization Configuration interaction Molar ionization energies of the elements Atomic orbital Excited state Ionization Physics::Atomic and Molecular Clusters General Materials Science Physics::Atomic Physics Physical and Theoretical Chemistry Atomic physics HOMO/LUMO Electron ionization |
| Zdroj: | The journal of physical chemistry letters. 6(11) |
| ISSN: | 1948-7185 |
| Popis: | The angle-dependence of strong field ionization of O2, N2, CO2, and CH2O has been studied theoretically using a time-dependent configuration interaction approach with a complex absorbing potential (TDCIS-CAP). Calculation of the ionization yields as a function of the direction of polarization of the laser pulse produces three-dimensional surfaces of the angle-dependent ionization probability. These three-dimensional shapes and their variation with laser intensity can be interpreted in terms of ionization from the highest occupied molecular orbital (HOMO) and lower lying orbitals, and the Dyson orbitals for the ground and excited states of the cations. |
| Databáze: | OpenAIRE |
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