Hi guys,
Our colleague from Lincoln Lab, Roshi Aggarwal, has very nice Raman spectra
of neat benzenethiol with high frequency resolution and wants to compare
them with spectra calculated from TD-DFT. Does anybody wants to do this?
The tricky thing is that the spectra aren't in gas phase, so
single-molecule calculations wouldn't work. One probably need to do MD and
then DFT. That maybe a reasonable paper with an experimentalist.
Semion
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Semion K. Saikin, PhD
Department of Chemistry and Chemical Biology
Harvard University
12 Oxford Street, Cambridge, MA 02138
email: saykin(a)fas.harvard.edu
phone: (619)212-6649
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