Photoionization of Molecular Endohedrals
Abstract
We calculate the photoionization cross-section of a molecular endohedral M@CN. We limit ourselves to two-atomic molecules. The consideration is much more complex than for atomic endohedrals because the system even for almost spherical CN has only cylindrical instead of spherical symmetry. But M@CNis more interesting since the interelectron interaction in molecules is relatively stronger than in similar atoms. We present results of calculations of molecular hydrogen H2 stuffed inside almost spherical fullerene C60 - H2@C60. For comparison, we perform calculations also for atomic endohedral He@C60. The results are obtained both in single-electron Hartree-Fock approximation and with account of multi-electron correlations in the frame of so-called random phase approximation with exchange - RPAE. The presence of the fullerenes shell results in prominent oscillations in the endohedrals photoionization cross section. The role of interelectron correlations becomes clear by comparing HF and RPAE results for H2@C60 and He@C60on the one side with that for H2 and He, on the other.
- Publication:
-
APS Division of Atomic, Molecular and Optical Physics Meeting Abstracts
- Pub Date:
- 2020
- Bibcode:
- 2020APS..DMPQ01003A