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

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
985078
Report Number(s):
PNNL-SA-46036
Journal ID: ISSN 1432-881X; ISSN 1432-2234; 3524; KP1704020; TRN: US201016%%1664
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Theoretical Chemistry Accounts, 117(2):283-290; Journal Volume: 117; Journal Issue: 2
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Williams, Stephen D., Johnson, Timothy J., Gibbons, Thomas, and Kitchens, Christopher L. Relative Raman Intensities in C6H6, C6D6, and C6F6: A Comparison of Different Computational Methods. United States: N. p., 2007. Web. doi:10.1007/s00214-006-0135-z.
Williams, Stephen D., Johnson, Timothy J., Gibbons, Thomas, & Kitchens, Christopher L. Relative Raman Intensities in C6H6, C6D6, and C6F6: A Comparison of Different Computational Methods. United States. doi:10.1007/s00214-006-0135-z.
Williams, Stephen D., Johnson, Timothy J., Gibbons, Thomas, and Kitchens, Christopher L. Thu . "Relative Raman Intensities in C6H6, C6D6, and C6F6: A Comparison of Different Computational Methods". United States. doi:10.1007/s00214-006-0135-z.
@article{osti_985078,
title = {Relative Raman Intensities in C6H6, C6D6, and C6F6: A Comparison of Different Computational Methods},
author = {Williams, Stephen D. and Johnson, Timothy J. and Gibbons, Thomas and Kitchens, Christopher L.},
abstractNote = {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.},
doi = {10.1007/s00214-006-0135-z},
journal = {Theoretical Chemistry Accounts, 117(2):283-290},
number = 2,
volume = 117,
place = {United States},
year = {Thu Feb 01 00:00:00 EST 2007},
month = {Thu Feb 01 00:00:00 EST 2007}
}