TY - JOUR
T1 - Raman and infrared spectra of cellobiose in the solid state
T2 - What can be learned from single-molecule calculations?
AU - Xie, Hong Bin
AU - Pincu, Madeleine
AU - Brauer, Brina
AU - Gerber, R. Benny
AU - Bar, Ilana
N1 - Funding Information:
We wish to acknowledge the generous support of the US Department of Energy Office of Science , Grant DE-FG02-09ER64762 ; the NERSC computational facilities and UCI – greenplanet (NSF Grant CHE-0840513 ) computational facilities, and the expert assistance of their support staff (R.B.G.); we would also like to thank the James Franck Binational German–Israeli Program in Laser–Matter Interaction (I.B.). B.B. thanks Roie Knaanie and Shulamit Kerem for providing the Lorentzian convolution program. I.B. acknowledges the help of Alexandra Chapsky and Elenore Shaubi.
PY - 2011/10/6
Y1 - 2011/10/6
N2 - Fourier-transform infrared and Raman scattering spectra of solid cellobiose are measured. The monitored spectra are compared to vibrational spectra of isolated cellobiose, computed by the vibrational self-consistent field (VSCF) method and from classical molecular dynamics (MD) simulations. Partial agreement is found between the measured and calculated features, allowing interpretation of parts of the spectra in terms of single-molecule calculations. Deviations between the measured spectra and the calculated ones could be due to environment effects on the molecule, not included in the model, or due to errors in the vibrational methods used. Future investigations of this issue seem desirable.
AB - Fourier-transform infrared and Raman scattering spectra of solid cellobiose are measured. The monitored spectra are compared to vibrational spectra of isolated cellobiose, computed by the vibrational self-consistent field (VSCF) method and from classical molecular dynamics (MD) simulations. Partial agreement is found between the measured and calculated features, allowing interpretation of parts of the spectra in terms of single-molecule calculations. Deviations between the measured spectra and the calculated ones could be due to environment effects on the molecule, not included in the model, or due to errors in the vibrational methods used. Future investigations of this issue seem desirable.
UR - http://www.scopus.com/inward/record.url?scp=80053242777&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.08.082
DO - 10.1016/j.cplett.2011.08.082
M3 - Article
AN - SCOPUS:80053242777
SN - 0009-2614
VL - 514
SP - 284
EP - 290
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -