High-energy molecular-frame photoelectron angular distributions: a molecular bond-length ruler
Abstract
The tilt angle of the main lobe of high-energy molecular-frame photoelectron angular distributions allows for the bond-length determination of small molecules. We present a study on molecular-frame photoelectron angular distributions (MFPADs) of small molecules using circularly polarized synchrotron light. We find that the main forward-scattering peaks of the MFPADs are slightly tilted with respect to the molecular axis. This tilt angle is directly connected to the molecular bond length by a simple, universal formula. We apply the derived formula to several examples of MFPADs of C 1s and O 1s photoelectrons of CO, which have been measured experimentally or obtained by means of ab initio modeling. In addition, we discuss the influence of the back-scattering contribution that is superimposed over the analyzed forward-scattering peak in the case of homo-nuclear diatomic molecules such as N2.
- Publication:
-
Physical Chemistry Chemical Physics (Incorporating Faraday Transactions)
- Pub Date:
- May 2023
- DOI:
- 10.1039/D2CP05942H
- arXiv:
- arXiv:2105.11897
- Bibcode:
- 2023PCCP...2513784V
- Keywords:
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- Physics - Atomic Physics
- E-Print:
- Phys. Chem. Chem. Phys., 2023, 25, 13784-13791