TY - JOUR
T1 - Raman and IR spectra of butane
T2 - Anharmonic calculations and interpretation of room temperature spectra
AU - Pele, Liat
AU - Šebek, Jiří
AU - Potma, Eric O.
AU - Benny Gerber, R.
PY - 2011/10/17
Y1 - 2011/10/17
N2 - First-principles anharmonic calculations are carried out for the IR and Raman spectra of the CH stretching bands in butane. The calculations use the Vibrational Self-Consistent Field (VSCF) algorithm. The results are compared with gas-state experiments. Very good agreement between the computed and experimental results is found. Theory is successful also in computing a weak peak which is caused by combination transitions. The B3LYP potential surface is found superior to MP2, though both methods give good accord with experiment. The theoretical results provide an understanding of the role of different modes in the spectra of hydrocarbons.
AB - First-principles anharmonic calculations are carried out for the IR and Raman spectra of the CH stretching bands in butane. The calculations use the Vibrational Self-Consistent Field (VSCF) algorithm. The results are compared with gas-state experiments. Very good agreement between the computed and experimental results is found. Theory is successful also in computing a weak peak which is caused by combination transitions. The B3LYP potential surface is found superior to MP2, though both methods give good accord with experiment. The theoretical results provide an understanding of the role of different modes in the spectra of hydrocarbons.
UR - http://www.scopus.com/inward/record.url?scp=80053928247&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.09.015
DO - 10.1016/j.cplett.2011.09.015
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AN - SCOPUS:80053928247
SN - 0009-2614
VL - 515
SP - 7
EP - 12
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -