dc.contributor.author | Barclay, Matthew S. | |
dc.contributor.author | Quincy, Timothy J. | |
dc.contributor.author | Williams-Young, David B. | |
dc.contributor.author | Caricato, Marco | |
dc.contributor.author | Elles, Christopher G. | |
dc.date.accessioned | 2018-01-30T21:16:01Z | |
dc.date.available | 2018-01-30T21:16:01Z | |
dc.date.issued | 2017-09-27 | |
dc.identifier.citation | Barclay, M. S., Quincy, T. J., Williams-Young, D. B., Caricato, M., & Elles, C. G. (2017). Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory. The Journal of Physical Chemistry A, 121(41), 7937-7946. | en_US |
dc.identifier.uri | http://hdl.handle.net/1808/25850 | |
dc.description | This is an unofficial translation of an article that appeared in an ACS publication. ACS has not endorsed the content of this translation or the context of its use. | en_US |
dc.description.abstract | Femtosecond stimulated Raman scattering (FSRS) probes the structural dynamics of molecules in electronically excited states by following the evolution of the vibrational spectrum. Interpreting the dynamics requires accurate assignments to connect the vibrational bands with specific nuclear motions of an excited molecule. However, the assignment of FSRS signals is often complicated by mode-specific resonance enhancement effects that are difficult to calculate for molecules in electronically excited states. We present benchmark results for a series of eight aryl-substituted thiophene derivatives to show that calculated off-resonance Raman spectra can be used to assign experimental bands on the basis of a comparison of structurally similar compounds and careful consideration of the resonance condition. Importantly, we show that direct comparison with the off-resonant calculations can lead to incorrect assignments of the experimental spectrum if the resonance condition is neglected. These results highlight the importance of resonance enhancement effects in assigning FSRS spectra. | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. | en_US |
dc.title | Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory | en_US |
dc.type | Article | en_US |
kusw.kuauthor | Barclay, Matthew S. | |
kusw.kuauthor | Quincy, Timothy J. | |
kusw.kuauthor | Caricato, Marco | |
kusw.kuauthor | Elles, Christopher G. | |
kusw.kudepartment | Chemistry | en_US |
dc.identifier.doi | 10.1021/acs.jpca.7b09467 | en_US |
kusw.oaversion | Scholarly/refereed, publisher version | en_US |
kusw.oapolicy | This item meets KU Open Access policy criteria. | en_US |
dc.rights.accessrights | openAccess | |