Relative Raman Intensities in C6H6, C6D6, and C6F6: A Comparison of Different Computational Methods

Journal Article · Thu Feb 01 00:00:00 EST 2007 · Theoretical Chemistry Accounts, 117(2):283-290

DOI:https://doi.org/10.1007/s00214-006-0135-z· OSTI ID:985078

Williams, Stephen D; Johnson, Timothy J; Gibbons, Thomas; Kitchens, Christopher L

In order to determine which models can best emulate Raman spectra, the accuracy of various computational methods (Hartee-Fock, MP2, CCSD, CAS-SCF, and several types of DFT) for predicting relative intensities in the Raman spectra of C6H6, C6D6, and C6F6 were compared. In particular, the predicted relative intensities for v1 and v2 were compared with relative intensities measured by an FT-Raman spectrometer. While none of these methods excelled at this prediction, Hartee-Fock with a large basis set was most successful for C6H6, and C6D6, while PW91PW91 with the aug-cc-pVTZ basis set was most successful for C6F6.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 985078
• Report Number(s): PNNL-SA-46036; ISSN 1432-2234; 3524; KP1704020; TRN: US201016%%1664
• Journal Information: Theoretical Chemistry Accounts, 117(2):283-290, Vol. 117, Issue 2; ISSN 1432-881X
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
97 MATHEMATICAL METHODS AND COMPUTING
ACCURACY
FORECASTING
RAMAN SPECTRA
BENZENE
DEUTERIUM COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
CALCULATION METHODS
HARTREE-FOCK METHOD
Environmental Molecular Sciences Laboratory