期刊
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
卷 47, 期 21, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/0953-4075/47/21/215005
关键词
photoionization; photorecombination; R-matrix; aligned molecules; photoelectron angular distributions
资金
- Einstein Foundation [A-211-55]
- ERA-Chemistry project [PIM2010EEC-00751]
We present a new extension of the UKRmol electron-molecule scattering code suite, which allows one to compute ab initio photoionization and photorecombination amplitudes for complex molecules, resolved both on the molecular alignment (orientation) and the emission angle and energy of the photoelectron. We illustrate our approach using CO2 as an example, and analyze the importance of multi-channel effects by performing our calculations at different, increasing levels of complexity. We benchmark our method by comparing the results of our calculations with experimental data and with theoretical calculations available in the literature.
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