Novel Intracavity Jet Millimeter Wave Spectrometer: Detection ofb-Type Rotational Transitions of Ne-CO

Winnewisser, G.; Думеш, Б. С.; Pak, Igor; Surin, L. A.; Lewen, Frank; Roth, Daniel; Rusin, F. S.

doi:10.1006/jmsp.1998.7672

Cited by 30 publications

(21 citation statements)

References 9 publications

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“…This procedure was iterated and, in the final stages, small changes in both isotropy and anisotropy parameters were required to fit all nine MW frequencies for the 20 To test the ability of the XC͑fit͒ r=r e PES to predict quantities that were not included in its determination, the TRIA-TOM code suite 59 was employed to calculate the transition frequencies of the MMW lines observed in Refs. [25][26][27]. As can be seen from Table II, the calculated values generally lie between 0.2% and 0.5% below the experimental values, which may be compared with an average absolute deviation of about 0.004% for the MW lines ͑see Table I͒.…”

Section: B Determination Of a Rigid-rotor 2d Model Xc"fit… Ne-co Pesmentioning

confidence: 68%

“…MW transitions for seven Ne-CO isotopologs have been reported by Walker et al, 24 while MMW spectra have been obtained for three Ne-CO isotopologs by Winnewisser et al, 25 Roth et al, 26 and Surin et al, 27 and mid-IR spectra have been obtained by Randall et al 28 for both the 20 …”

Section: Energy Levels Microwave Millimeter-wave and Mid-ir Spmentioning

confidence: 92%

“…Specifically, the MW transitions typically correspond to spectroscopic selection rules ⌬K a = 0 and ⌬K c = Ϯ 1 and are traditionally referred to as "atype" transitions, while the MMW transitions typically correspond to spectroscopic selection rules ⌬K a = Ϯ 1 and ⌬K c = Ϯ 1 and are traditionally referred to as "b-type" transitions. 58 As has been seen in [25][26][27] is, however, much better than that achievable with the SAPT͑S͒ PES for Ne-CO͑v CO =0͒ dimers. The XC͑fit͒ v CO =0 PES, which was determined bearing in mind both the need for improvement in the predictive ability of a Ne-CO PES with respect to MMW frequencies and the need to calculate mid-IR transition frequencies properly, gives excellent agreement with MMW experimental results for all Ne-CO isotopologs, as can be seen from Table IV.…”

Section: B Microwave and Millimeter-wave Transitionsmentioning

confidence: 94%

“…The purpose of the present paper is to examine the simplest such Rg-CO interaction, namely, the Ne-CO interaction, as the Ne-CO van der Waals dimer has recently been the subject of a number of spectroscopic investigations, including MW, 24 millimeter-wave [25][26][27] ͑MMW͒, and midinfrared 28,29 ͑mid-IR͒ measurements. Special emphasis will be placed upon the use of the MW spectroscopic information for the predominant Ne-CO isotopolog to refine the potential parameters in the initial model PES and then upon the ability of the MW spectra for other Ne-CO isotopologs and of all Ne-CO MMW and IR spectra to establish the spectral reliability of the final XC͑fit͒ PES.…”

Section: Introductionmentioning

confidence: 99%

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An exchange-Coulomb model potential energy surface for the Ne–CO interaction. I. Calculation of Ne–CO van der Waals spectra

Dham

McCourt

Meath

2009

The Journal of Chemical Physics

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Exchange-Coulomb model potential energy surfaces have been developed for the Ne-CO interaction. The initial model is a three-dimensional potential energy surface based upon computed Heitler-London interaction energies and literature results for the long-range induction and dispersion energies, all as functions of interspecies distance, the orientation of CO relative to the interspecies axis, and the bond length of the CO molecule. Both a rigid-rotor model potential energy surface, obtained by setting the CO bond length equal to its experimental spectroscopic equilibrium value, and a vibrationally averaged model potential energy surface, obtained by averaging the stretching dependence over the ground vibrational motion of the CO molecule, have been constructed from the full data set. Adjustable parameters in each model potential energy surface have been determined through fitting a selected subset of pure rotational transition frequencies calculated for the 20 Ne -12 C 12 O isotopolog to precisely known experimental values. Both potential energy surfaces provide calculated results for a wide range of available experimental microwave, millimeter-wave, and midinfrared Ne-CO transition frequencies that are generally far superior to those obtained using the best current literature potential energy surfaces. The vibrationally averaged CO ground state potential energy surface, employed together with a potential energy surface obtained from it by replacing the ground vibrational state average of the CO stretching dependence of the potential energy surface by an average over the first excited CO vibrational state, has been found to be particularly useful for computing and/or interpreting mid-IR transition frequencies in the Ne-CO dimer.

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Section: B Determination Of a Rigid-rotor 2d Model Xc"fit… Ne-co Pesmentioning

confidence: 68%

Section: Energy Levels Microwave Millimeter-wave and Mid-ir Spmentioning

confidence: 92%

Section: B Microwave and Millimeter-wave Transitionsmentioning

confidence: 94%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

An exchange-Coulomb model potential energy surface for the Ne–CO interaction. I. Calculation of Ne–CO van der Waals spectra

Dham

McCourt

Meath

2009

The Journal of Chemical Physics

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“…Winnewisser et al 1 and Walker et al 2 have reported pure rotational spectra of the van der Waals complex. The IR spectrum of this species has been observed by McKellar and co-workers.…”

Section: Introductionmentioning

confidence: 99%

State-to-state rotational relaxation rate constants for CO+Ne from IR–IR double-resonance experiments: Comparing theory to experiment

Hostutler

Smith

Hager

et al. 2004

The Journal of Chemical Physics

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IR-IR double-resonance experiments were used to study the state-to-state rotational relaxation of CO with Ne as a collision partner. Rotational levels in the range J i ϭ2 -9 were excited and collisional energy transfer of population to the levels J f ϭ2 -8 was monitored. The resulting data set was analyzed by fitting to numerical solutions of the master equation. State-to-state rate constant matrices were generated using fitting law functions. Fitting laws based on the modified exponential gap ͑MEG͒ and statistical power exponential gap ͑SPEG͒ models were used; the MEG model performed better than the SPEG model. A rate constant matrix was also generated from scattering calculations that employed the ab initio potential energy surface of McBane and Cybulski ͓J. Chem. Phys. 110, 11 734 ͑1999͔͒. This theoretical rate constant matrix yielded kinetic simulations that agreed with the data nearly as well as the fitted MEG model and was unique in its ability to reproduce both the rotational energy transfer and pressure broadening data for Ne-CO. The theoretical rate coefficients varied more slowly with the energy gap than coefficients from either of the fitting laws.

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

Walker

McKellar

2001

Journal of Molecular Spectroscopy

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Novel Intracavity Jet Millimeter Wave Spectrometer: Detection ofb-Type Rotational Transitions of Ne-CO

Cited by 30 publications

References 9 publications

An exchange-Coulomb model potential energy surface for the Ne–CO interaction. I. Calculation of Ne–CO van der Waals spectra

An exchange-Coulomb model potential energy surface for the Ne–CO interaction. I. Calculation of Ne–CO van der Waals spectra

State-to-state rotational relaxation rate constants for CO+Ne from IR–IR double-resonance experiments: Comparing theory to experiment

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

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