Millimeter-wave study of the CH4–CO complex: New measurements with OROTRON spectrometer

Потапов, А. В.; Dolgov, A. A.; Panfilov, V. A.; Surin, L. A.

doi:10.1016/j.jms.2011.03.018

Cited by 4 publications

(19 citation statements)

References 24 publications

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“…The internal rotor states that correspond to the excited j CH4 = 1 and 2 monomer rotational levels are metastable and are expected to remain populated in a cold molecular expansion. Rotational transitions originating from these states were observed by Liu and Jäger in subsequent work involving a Fourier transform microwave (FTMW) study of CH 4 -CO and its isotopologues. 3 In the 4-19 GHz region, they assigned three series of pure rotational transitions of the CH 4 -CO complex, two K = 0-0, correlating with the j CH4 = 0, 1, and one K = 1-1, correlating with the j CH4 = 2 rotational levels of free methane.…”

Section: Introductionmentioning

confidence: 83%

“…3 In the 4-19 GHz region, they assigned three series of pure rotational transitions of the CH 4 -CO complex, two K = 0-0, correlating with the j CH4 = 0, 1, and one K = 1-1, correlating with the j CH4 = 2 rotational levels of free methane. The isotopic data and the resolved quadrupole hyperfine structure of the observed CH 4 that the CO subunit makes an angle of about 72…”

Section: Introductionmentioning

confidence: 94%

“…The first spectroscopic observations of CH 4 -CO have been carried out by Xia et al, 1 who measured rovibrational (C-O stretching ≈2143 cm −1 ) and pure rotational (80-107 GHz) transitions in a pulsed jet supersonic expansion. The spectra included several subbands of infrared (IR) v CO = 1-0 transitions, K = 1-0, K = 0-1, and K = 2-1 and one subband of pure rotational millimeter-wave (MMW) transitions, K = 1-0 in the v CO = 0 ground state.…”

Section: Introductionmentioning

confidence: 99%

“…This was attributed to the fact that all assigned bands originate from the ground internal rotor state with j CH4 = 0. In that work, the authors utilized the free internal rotation model to label the internal rotor states of CH 4 -CO, where j CH4 and j CO are quantum numbers for the internal rotations of the CH 4 and CO subunits. The total angular momentum J and its projection K on the intermolecular axis are the other useful quantum numbers.…”

Section: Introductionmentioning

confidence: 99%

“…• with the intermolecular axis, i.e., that the equilibrium geometry of CH 4 -CO is essentially T-shaped. It was assumed in the analysis that the O end of CO is closer to CH 4 than the C end.…”

Section: Introductionmentioning

confidence: 99%

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Rotational study of the CH4–CO complex: Millimeter-wave measurements and ab initio calculations

Surin

Tarabukin

Panfilov

et al. 2015

The Journal of Chemical Physics

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The rotational spectrum of the van der Waals complex CH 4 -CO has been measured with the intracavity OROTRON jet spectrometer in the frequency range of 110-145 GHz. Newly observed and assigned transitions belong to the K = 2-1 subband correlating with the rotationless j CH4 = 0 ground state and the K = 2-1 and K = 0-1 subbands correlating with the j CH4 = 2 excited state of free methane. The (approximate) quantum number K is the projection of the total angular momentum J on the intermolecular axis. The new data were analyzed together with the known millimeter-wave and microwave transitions in order to determine the molecular parameters of the CH 4 -CO complex. Accompanying ab initio calculations of the intermolecular potential energy surface (PES) of CH 4 -CO have been carried out at the explicitly correlated coupled cluster level of theory with single, double, and perturbative triple excitations [CCSD(T)-F12a] and an augmented correlation-consistent triple zeta (aVTZ) basis set. The global minimum of the five-dimensional PES corresponds to an approximately T-shaped structure with the CH 4 face closest to the CO subunit and binding energy D e = 177.82 cm −1 . The bound rovibrational levels of the CH 4 -CO complex were calculated for total angular momentum J = 0-6 on this intermolecular potential surface and compared with the experimental results. The calculated dissociation energies D 0 are 91.32, 94.46, and 104.21 cm −1 for A ( j CH4 = 0), F ( j CH4 = 1), and E ( j CH4 = 2) nuclear spin modifications of CH 4 -CO, respectively. C 2015 AIP Publishing LLC. [http://dx

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Section: Introductionmentioning

confidence: 83%

Section: Introductionmentioning

confidence: 94%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Rotational study of the CH4–CO complex: Millimeter-wave measurements and ab initio calculations

Surin

Tarabukin

Panfilov

et al. 2015

The Journal of Chemical Physics

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Rotational study of the NH3–CO complex: Millimeter-wave measurements and ab initio calculations

Surin

Потапов

Dolgov

et al. 2015

The Journal of Chemical Physics

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The rotational spectrum of the van der Waals complex NH 3 -CO has been measured with the intracavity OROTRON jet spectrometer in the frequency range of 112-139 GHz. Newly observed and assigned transitions belong to the K = 0-0, K = 1-1, K = 1-0, and K = 2-1 subbands correlating with the rotationless ( j k ) NH3 = 0 0 ground state of free ortho-NH 3 and the K = 0-1 and K = 2-1 subbands correlating with the ( j k ) NH3 = 1 1 ground state of free para-NH 3 . The (approximate) quantum number K is the projection of the total angular momentum J on the intermolecular axis. Some of these transitions are continuations to higher J values of transition series observed previously [C. Xia et al., Mol. Phys. 99, 643 (2001)], the other transitions constitute newly detected subbands. The new data were analyzed together with the known millimeter-wave and microwave transitions in order to determine the molecular parameters of the ortho-NH 3 -CO and para-NH 3 -CO complexes. Accompanying ab initio calculations of the intermolecular potential energy surface (PES) of NH 3 -CO has been carried out at the explicitly correlated coupled cluster level of theory with single, double, and perturbative triple excitations and an augmented correlation-consistent triple zeta basis set. The global minimum of the five-dimensional PES corresponds to an approximately T-shaped structure with the N atom closest to the CO subunit and binding energy D e = 359.21 cm −1 . The bound rovibrational levels of the NH 3 -CO complex were calculated for total angular momentum J = 0-6 on this intermolecular potential surface and compared with the experimental results. The calculated dissociation energies D 0 are 210.43 and 218.66 cm −1 for ortho-NH 3 -CO and para-NH 3 -CO, respectively. C 2015 AIP Publishing LLC. [http://dx

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High-resolution jet spectroscopy of weakly bound binary complexes involving water

Потапов

Asselin

2014

International Reviews in Physical Chemistry

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Millimeter-wave study of the CH4–CO complex: New measurements with OROTRON spectrometer

Cited by 4 publications

References 24 publications

Rotational study of the CH4–CO complex: Millimeter-wave measurements and ab initio calculations

Rotational study of the CH4–CO complex: Millimeter-wave measurements and ab initio calculations

Rotational study of the NH3–CO complex: Millimeter-wave measurements and ab initio calculations

High-resolution jet spectroscopy of weakly bound binary complexes involving water

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