Effects of vibrational motion on core-level spectra of prototype organic molecules
A computational approach is presented for prediction and interpretation of core-level spectra of complex molecules. Applications are presented for several isolated organic molecules, sampling a range of chemical bonding and structural motifs. Comparison with gas phase measurements indicate that spectral lineshapes are accurately reproduced both above and below the ionization potential, without resort to ad hoc broadening. Agreement with experiment is significantly improved upon inclusion of vibrations via molecular dynamics sampling. We isolate and characterize spectral features due to particular electronic transitions enabled by vibrations, noting that even zero-point motion is sufficient in some cases.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- Chemical Sciences Division
- DOE Contract Number:
- DE-AC02-05CH11231
- OSTI ID:
- 946456
- Report Number(s):
- LBNL-1403E; CHPLBC; TRN: US0900963
- Journal Information:
- Chemical Physics Letters, Vol. 467; Related Information: Journal Publication Date: 2008; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- English
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