期刊
FARADAY DISCUSSIONS
卷 150, 期 -, 页码 293-311出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1fd00003a
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资金
- DOE [DE-AC02-7600515]
- NSF
We use the ab initio multiple spawning (AIMS) method to follow the dynamics of benzene after excitation to the second singlet excited state (S-2). The results are validated by comparison to potential energy surfaces including dynamical electron correlation effects. Time-resolved photoelectron spectra are computed and compared to experimental results. Simulations agree with experiment that there are both short-lived and long-lived components of the excited state population. We show that these components both originate from quenching through the same S-2/S-1 conical intersection and that the difference between them comes from their behavior immediately after decay to S-1. This is presumed to be a function of the details of the way in which the S-2/S-1 intersection region is accessed; for example, the momentum distribution and the topology of the seam in the relevant region.
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