Millimeter-wave spectrum of NCS radical in the ground 2Π state

Abstract

The rotational transitions of NCS have been observed in the 1 to 3 mm wavelength region in a hollow cathode discharge in a gas mixture of CS2 (∼1 mTorr) and N2 (∼30 mTorr). The molecular constants in the ground state are determined by fitting the observed frequencies to the standard Hamiltonian for 2Π states. The accuracy of the molecular constants are greatly improved compared with the values obtained from the optical data. The lines in the excited vibronic states have also been observed. The analysis including those excited state lines is in progress and the results will be published separately.

Analytic UHF-CCSD(T) second derivatives: implementation and application to the calculation of the vibration-rotation interaction constants of NCO and NCS

“…The results are documented in Table 3, while the theoretical values are compared with the available experimental information in Table 4. The calculated f 0 value for the ground state seems to support the most recent experimental value of f 0 (0.20369 cm À1 ) [23], though the discrepancy between the calculated and measured values is somewhat larger than for NCO. The f 100 value is also in fair agreement with our predictions, although the actual value might be somewhat lower than the measured one.…”

“…The resolution was, however, not good enough to resolve the rotational structure in 1 2 P 3 1 2 R band system. More recent experiments by Northrup and Sears [21,22] using SEP and laser-induced¯uorescence techniques, as well as a microwave study by Amano and Amano [23], also did not resolve all questions. Hence, the reported uncertainties of the molecular constants (except f 0 ) are much larger than for NCO.…”

Millimeter-Wave Spectroscopy of Kr-CO and Xe-CO Using a Coaxial Jet Spectrometer

“…At NRC, our first supersonic jet millimeter-wave absorption measurements were made for Ar-CO and (NO) 2 using a continuous jet source (15,16) and an earlier version of our millimeter-wave spectrometer (17). We have recently constructed a new pulsed jet millimeter-wave absorption instrument.…”

“…There has been one study of the pure rotational spectra of Kr-CO and Xe-CO. Walker 17 O hyperfine parameters was used to discuss the geometries and flexibilities of the complexes near the lowest point of the attractive potential. This paper describes our new coaxial jet millimeter-wave spectrometer and its application in the measurement of the b-type pure rotational spectrum of Kr-CO and Xe-CO. Because only perpendicular bands have been measured in the infrared spectrum, the ground vibrational state K ϭ 1 4 0 intervals were not known accurately.…”

Theoretical investigation on the protonation reactions and products of the stable [N,C,C,S] isomers

“…In the NC n S family, the simplest member, the NCS radical, has been well investigated by many theoretical and experimental chemists. [28][29][30][31][32] Furthermore, McCarthy et al 33 have detected NC n S (n ¼ 1-7) in a supersonic molecular beam by Fourier transform microwave spectrum techniques. The experiment effectively extended the NC n S molecule family.…”