Isotopic probing of very weak intermolecular forces: Microwave and infrared spectra of CO-He isotopomers

McKellar, A. R. W.; Xu, Yunjie; Jäger, Wolfgang; Bissonnette, Carey

doi:10.1063/1.479020

Cited by 54 publications

(29 citation statements)

References 21 publications

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“…The detection of He-CO van der Waals complexes through their infrared spectra (16,17) and, more recently, detection of the millimeter spectra of He-CO and its isotopomers (18,19) stimulated many calculations of the He-CO potential surface (see Ref. (20) for a recent review of progress in this field).…”

Section: Introductionmentioning

confidence: 99%

Confinement Narrowing of the R(0) Line in the 13CO Fundamental Band Broadened by Helium from Room Temperature down to 40 K

Henry

Claveau

Valentin

et al. 2002

Journal of Molecular Spectroscopy

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Section: Introductionmentioning

confidence: 99%

Confinement Narrowing of the R(0) Line in the 13CO Fundamental Band Broadened by Helium from Room Temperature down to 40 K

Henry

Claveau

Valentin

et al. 2002

Journal of Molecular Spectroscopy

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“…In 1994 McKellar and Chan published a highresolution infrared spectrum of the He-CO van der Waals complex. 15 Their experiment was later extended in both the IR 16 and microwave [17][18][19] regions. The spectroscopic data made it clear that the TKD description of the He-CO attractive well was inadequate.…”

Section: Introductionmentioning

confidence: 99%

State-to-state rotational rate constants for CO+He: Infrared double resonance measurements and simulation of the data using the SAPT theoretical potential energy surface

Smith

Hostutler²,

Hager³

et al. 2004

The Journal of Chemical Physics

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An extensive data set of 54 time-resolved pump-probe measurements was used to examine COϩHe rotational energy transfer within the CO vϭ2 rotational manifold. Rotational levels in the range J i ϭ2 -9 were excited and collisional energy transfer of population to the levels J f ϭ1 -10 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 and ab initio theoretical calculations that employed the SAPT potential energy surface of Heijmen et al. ͓J. Chem. Phys. 107, 9921 ͑1997͔͒. Fitting laws based on the modified exponential gap ͑MEG͒, statistical power exponential gap ͑SPEG͒, and energy corrected sudden with exponential power ͑ECS-EP͒ models all yielded acceptable simulations of the kinetic data, as did the theoretical rate constants. However, the latter were unique in their ability to reproduce both our kinetic data and the pressure broadening coefficients for COϩHe. These results provide an impressive demonstration of the quality of the symmetry adapted perturbation theory ͑SAPT͒ potential energy surface.

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“…20-22͒. It was found, 23 however, not to predict the experimental rovibrational energy levels of the 4 He - 13 C 16 O isotopolog as accurately as the V ͑3,3,3͒ PES of Ref. 17.…”

Section: Introductionmentioning

confidence: 99%

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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Isotopic probing of very weak intermolecular forces: Microwave and infrared spectra of CO-He isotopomers

Cited by 54 publications

References 21 publications

Confinement Narrowing of the R(0) Line in the 13CO Fundamental Band Broadened by Helium from Room Temperature down to 40 K

Confinement Narrowing of the R(0) Line in the 13CO Fundamental Band Broadened by Helium from Room Temperature down to 40 K

State-to-state rotational rate constants for CO+He: Infrared double resonance measurements and simulation of the data using the SAPT theoretical potential energy surface

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

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