Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene
Journal Article
·
· J. Phys. Chem.; (United States)
Equilibrium geometries, harmonic vibrational frequencies, and infrared intensities are calculated analytically at the second-order Moeller-Plesset level (MP2) with a DZP basis for the five-membered heterocyclic aromatics furan, pyrrole, and thiophene. The results are of an accuracy to show up misassignments in the original experimental interpretation of the spectra. They also give confidence that ab initio calculations including electron correlation and using flexible basis sets can describe accurately the quadratic part of the potential energy surface. For such systems, these ab initio studies will aid the spectroscopic determination of force constants.
- Research Organization:
- Univ. Chemical Lab., Cambridge (England)
- OSTI ID:
- 5129800
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 92:7; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AZOLES
CORRELATIONS
DATA
ELECTRON CORRELATION
ENERGY LEVELS
EXCITED STATES
FURANS
HETEROCYCLIC COMPOUNDS
INFORMATION
INFRARED SPECTRA
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR STRUCTURE
NORMAL-MODE ANALYSIS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
OSCILLATOR STRENGTHS
POTENTIALS
PYRROLES
SPECTRA
THEORETICAL DATA
THIOPHENE
VIBRATIONAL STATES
400201* -- Chemical & Physicochemical Properties
AZOLES
CORRELATIONS
DATA
ELECTRON CORRELATION
ENERGY LEVELS
EXCITED STATES
FURANS
HETEROCYCLIC COMPOUNDS
INFORMATION
INFRARED SPECTRA
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR STRUCTURE
NORMAL-MODE ANALYSIS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
OSCILLATOR STRENGTHS
POTENTIALS
PYRROLES
SPECTRA
THEORETICAL DATA
THIOPHENE
VIBRATIONAL STATES