Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene

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 misass...

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Veröffentlicht in:	J. Phys. Chem.; (United States) 1988-04, Vol.92 (7), p.1739-1742
Hauptverfasser:	Simandiras, Emmanuel D, Handy, Nicholas C, Amos, Roger D
Format:	Artikel
Sprache:	eng
Schlagworte:	400201 - Chemical & Physicochemical Properties Atomic and molecular physics AZOLES CORRELATIONS DATA ELECTRON CORRELATION ENERGY LEVELS Exact sciences and technology EXCITED STATES FURANS HETEROCYCLIC COMPOUNDS INFORMATION INFRARED SPECTRA INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY MATHEMATICAL MODELS MOLECULAR MODELS Molecular properties and interactions with photons Molecular spectra MOLECULAR STRUCTURE NORMAL-MODE ANALYSIS NUMERICAL DATA ORGANIC COMPOUNDS ORGANIC NITROGEN COMPOUNDS ORGANIC OXYGEN COMPOUNDS ORGANIC SULFUR COMPOUNDS OSCILLATOR STRENGTHS Physics POTENTIALS PYRROLES SPECTRA THEORETICAL DATA THIOPHENE VIBRATIONAL STATES
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