More Sub-Doppler Heterodyne Frequency Measurements on OCS between 56 and 63 THz

Mürtz, Manfred; Palm, Peter; Urban, W.; Maki, Arthur G.

doi:10.1006/jmsp.2000.8217

Cited by 6 publications

(2 citation statements)

References 13 publications

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“…in OCS-NH 3 was calculated to be 4.3607(2) A ˚for the OCS-NH 3 complex, with the g value fixed to zero and the moment of inertia of the OCS monomer taken from the free monomer value. 46,47 With the structural parameters of HCCH and OCS fixed at their respective experimental values of the corresponding monomers, 48,49 the C-HÁ Á ÁN hydrogen bond length (R HÁ Á ÁN ) and the SÁ Á ÁN bond length (R SÁ Á ÁN ) have been determined to be 2.3980(7) A ˚and 3.3233(2) A ˚, respectively. Considering the excited vibrational state, the B rotational constant varies very little upon n 4 excitation of NH 3 in both complexes, suggesting that the bending excitation has minimal influence on the structures of these complexes.…”

Section: Structure and Dynamicsmentioning

confidence: 99%

Infrared and microwave spectra of the acetylene–ammonia and carbonyl sulfide–ammonia complexes: a comparative study of a weak C–H⋯N hydrogen bond and an S⋯N bond

Liu

2011

Phys. Chem. Chem. Phys.

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We report a combined high resolution infrared and microwave spectroscopic investigation of the acetylene-ammonia and carbonyl sulfide-ammonia complexes using a pulsed slit-nozzle multipass absorption spectrometer based on a quantum cascade laser and a pulsed nozzle beam Fourier transform microwave spectrometer, respectively. The ro-vibrational transitions of the acetylene-ammonia complex have been measured at 6 μm in the vicinity of the ν(4) band of ammonia for the first time. The previously reported pure rotational transitions have been extended to higher J and K values with (14)N nuclear quadrupole hyperfine components detected and analyzed. The spectral analysis reveals that acetylene binds to ammonia through a C-H···N weak hydrogen bond to form a C(3v) symmetric top, consistent with the previous microwave [Fraser et al., J. Chem. Phys., 1984, 80, 1423] and infrared spectroscopic study at 3 μm [Hilpert et al., J. Chem. Phys., 1996, 105, 6183]. A parallel study has also been carried out for the carbonyl sulfide-ammonia complex whose pure rotational and ro-vibrational spectra at 6 μm have been detected and analyzed for the first time. The spectral and the subsequent structural analyses, in conjunction with the corresponding ab initio calculation, indicate that the OCS-NH(3) complex assumes C(3v) symmetry with S pointing to N of NH(3), in contrast to the T-shaped geometries obtained for the isoelectronic N(2)O-NH(3) and CO(2)-NH(3) complexes.

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Section: Structure and Dynamicsmentioning

confidence: 99%

Infrared and microwave spectra of the acetylene–ammonia and carbonyl sulfide–ammonia complexes: a comparative study of a weak C–H⋯N hydrogen bond and an S⋯N bond

Liu

2011

Phys. Chem. Chem. Phys.

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“…Theoretical and experimental data for the OCS molecule can be found in Refs. [26,[31][32][33]. Spectroscopic interest in the OCS molecule stems from the fact that this molecule is present in the Venus atmosphere along with the more abundant carbon dioxide [34].…”

Section: Introductionmentioning

confidence: 99%

Rovibrational interactions in linear triatomic molecules: a theoretical study in curvilinear vibrational coordinates

2012

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A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triatomic molecules, like HCN, OCS, and HCP. The dependence of the rovibrational energy levels on the rotational quantum numbers and the l-doubling has been studied. Two approximations to the rovibrational Hamiltonian have been examined, depending on the level of truncation of the potential energy operator. It turns out that truncation after the fifth order in the potential is sufficient to produce vibrational energies of high accuracy. An interesting feature of the present formulation of the problem in terms of the curvilinear vibrational coordinates is the explanation for the l-doubling of the rovibrational levels, which in this picture is interpreted as the result of the inequivalency of the average rotational constants in mutually perpendicular planes, rather than as the effect of the Coriolis-type interactions between the vibrational and rotational motions. The present theoretical results are compared with the available experimental data from high-resolution spectroscopy, as well as with other ab initio calculations.

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Tunable diode laser measurements of N2- and O2-pressure broadening and pressure-induced shifts for 16O12C32S transitions in the ν3 band

Koshelev

Tretyakov

Lees

et al. 2006

Journal of Molecular Structure

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More Sub-Doppler Heterodyne Frequency Measurements on OCS between 56 and 63 THz

Cited by 6 publications

References 13 publications

Infrared and microwave spectra of the acetylene–ammonia and carbonyl sulfide–ammonia complexes: a comparative study of a weak C–H⋯N hydrogen bond and an S⋯N bond

Infrared and microwave spectra of the acetylene–ammonia and carbonyl sulfide–ammonia complexes: a comparative study of a weak C–H⋯N hydrogen bond and an S⋯N bond

Rovibrational interactions in linear triatomic molecules: a theoretical study in curvilinear vibrational coordinates

Tunable diode laser measurements of N2- and O2-pressure broadening and pressure-induced shifts for 16O12C32S transitions in the ν3 band

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