High-resolution synchrotron infrared spectroscopy of thiophosgene: The ν2 and ν4 fundamental bands near 500 cm−1

Far-Infrared Spectrum of S(CN)2 Measured with Synchrotron Radiation: Global Analysis of the Available High-Resolution Spectroscopic Data

“…The recent fits for 3-oxetanone, , for example, were at the level of just below 0.0001 cm –1 or higher. The fits for thiophosgene, had a deviation of 0.000 085 cm –1 for the parent 35 Cl 2 S, but a higher value, 0.000 110 cm –1 for 35 Cl 37 ClS. The very useful state-by-state breakdown presented here is now an automatic feature built into the PIFORM program available from the PROSPE Web site.…”

Far-Infrared Synchrotron Spectroscopy and Quantum Chemical Calculations of the Potentially Important Interstellar Molecule, 2-Chloroethanol

“…Torsional bands are well suited for investigation by synchrotron spectroscopy since they have relatively low energies that fall within well suited regions of the power spectra of far-infrared synchrotron sources. The analysis of the far-infrared synchrotron spectra of chlorine containing molecules presents a challenge due to the increased number of bands that can lead to somewhat congested spectra; − this arises from the two naturally occurring isotopes of chlorine ( 35 Cl/ 37 Cl ≈ 3). In the following we analyze the ν 19 fundamental for both isotopologues of 2CE, and complement the results with ab initio calculations.…”

A refined quartic potential energy surface and large scale vibrational calculations for S0 thiophosgene

“…Therefore in this work for our adjustment procedure, we have decided to use the value m 6 = 305 cm À1 , for which we hope not to be very far from reality. The other improvement to our input data comes from the analyses by McKellar and Billinghurst [17] of the m 2 and m 4 bands recorded at ultra high resolution with a cyclotron light source. Their rotational analyses place the origins of these two bands at m 2 = 503.80679 and m 4 = 471.04267 cm À1 .…”

“…The vibrational spectroscopy of thiophosgene has also been studied in considerable detail, although even at the present time some vibrational fundamentals have not been directly observed. As a result of an extensive research effort, many ground electronic state frequencies have been measured up to extremely high vibrational excitation energies, of $23,000 cm À1 , using low resolution IR [13][14][15][16] and high resolution synchrotron IR spectroscopy [17], laser induced fluorescence and stimulated emission pumping from both excited electronic states S 1 and S 2 [4,8,11,19,20]. This range of observed vibrational frequencies extends up to and even exceeds the first two dissociation limits ($19,900 cm À1 to CS + Cl 2 , and $22,200 cm À1 to Cl + SCCl).…”