Relative Raman Intensities in C6H6, C6D6, and C6F6: A Comparison of Different Computational Methods
Journal Article
·
· Theoretical Chemistry Accounts, 117(2):283-290
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
Similar Records
{ital Ab} {ital initio} investigation of the N{sub 2}{endash}HF complex: Accurate structure and energetics
Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods
Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes
Journal Article
·
Mon Apr 01 00:00:00 EST 1996
· Journal of Chemical Physics
·
OSTI ID:985078
Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods
Journal Article
·
Thu May 01 00:00:00 EDT 2008
· Journal of Physical Chemistry C, 112(17):6860-6868
·
OSTI ID:985078
Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes
Journal Article
·
Sat Dec 28 00:00:00 EST 2013
· Journal of Chemical Physics
·
OSTI ID:985078
+4 more