Vibrational Assignments in Ethane

Converged vibrational energy levels and quantum mechanical vibrational partition function of ethane.

The vibrational partition function of ethane is calculated in the temperature range of 200-600 K using well-converged energy levels that were calculated by vibrational configuration interaction, and the results are compared to the harmonic oscillator partition function. This provides the first test of the harmonic oscillator approximation for a molecule with more than five atoms. The absolute f...

Vibrational Structure and Vibronic Coupling in the Carbon 1s Photoelectron Spectra of Ethane and Deuteroethane

Infrared spectrum of solid isocyanic acid (HNCO): vibrational assignments and integrated band intensities.

Infrared spectra of thin films of solid HNCO condensed from the gas phase are characterized in terms of their vibrational frequencies, mode assignments, and integrated band intensities at low temperatures ( approximately 20-145 K). Isocyanic acid is shown to react with water (H2O) and ammonia (NH3) even at low temperatures; consequently, it may be an important species in the chemistry of inters...

Ring inversion, structural stability and vibrational assignments of sulfolane c-C4H8SO2 and 3-sulfolene c-C4H6SO2.

The structural stability of sulfolane (tetrahydrothiophene1,1-dioxide) and 3-sulfolene (dihydrothiophene1,1-dioxide) was investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G**) basis set. The calculated symmetric ring-puckering potential of 3-sulfolene at the B3LYP level is consistent with a flat minimum that corresponds to a planar ring but at the MP2 level with a double minim...

2 Ft - Ir and Ft - Raman Spectra , Vibrational Assignments , Ab Initio and Dft Analysis of , - Dichlorotoluene

Toluene, also known as methylbenzene or phenylmethane, is a clear, waterinsoluble liquid with the typical smell of paint thinners, redolent of the sweet smell of the related compound benzene. It is an aromatic hydrocarbon that is widely used as an industrial feedstock and as a solvent. Like other solvents, toluene is also used as an inhalant drug for its intoxicating properties [1,2]. Toluene r...