Millimetre-wave spectrum of the Ar-CO complex: the K = 2 ← 1 and 3 ← 2 subbands

Hepp, Martin; Gendriesch, R.; Pak, Igor; Kuritsyn, Yu. A.; Lewen, Frank; Winnewisser, G.; Brookes, Matthew D.; McKellar, A. R. W.; Watson, J. K. G.

doi:10.1080/00268979709482091

Cited by 8 publications

(24 citation statements)

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“…Hence, the origins are shifted by Ϫ0.4114 and Ϫ0.7652 cm Ϫ1 for the CO fundamental and overtone band, respectively. These results differ by 6% and 13%, respectively, from the experimentally deduced shifts of Ϫ0.4377 cm Ϫ1 for the fundamental 12 and Ϫ0.8778 cm Ϫ1 for the overtone band. 15 It must be stressed that these shifts are not directly observable quantities; for a proper discussion of observable shifts of rovibrational CO lines, see Ref.…”

Section: A Computational Detailscontrasting

confidence: 52%

“…Following Hepp et al, 12 we fit the theoretical rovibrational energies to an expression derived from the traditional perturbative treatment of vibration-rotation coupling as…”

Section: B Energy Levels and Coriolis Couplingsmentioning

confidence: 99%

“…18 Increasing attention, both theoretically and experimentally, has been focused on Ar-CO during the last decade, arising, in part, from the prospects of eventually monitoring all the bound van der Waals states. Experimentally, the lower-lying levels comprising the ground state and the excited bending and stretching states are extensively characterized through the work of a number of authors, [2][3][4][5][6][7][8][9][10][11][12][13][14][15] whereas observations of higher-lying states have only recently been reported by Scheele, Lehnig, and Havenith. 16,17 On the theoretical side, a large part of the electronic structure methods, semiempirical 23,28,29,31 as well as ab initio, 24 -27,30 has been employed for calculating IPESs to assist in assigning experimental spectra.…”

Section: Introductionmentioning

confidence: 99%

“…The Ar-CO complex can be considered a prototype van der Waals system, as witnessed by the extensive experimental [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] and theoretical [20][21][22][23][24][25][26][27][28][29][30][31] work on its description. For example, the first paper, published in 1978 by Parker and Pack, 20 used Ar-CO as a model system for the development of electron gas methods for calculating intermolecular potential energy surfaces ͑IPESs͒.…”

Section: Introductionmentioning

confidence: 99%

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Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

Pedersen

Cacheiro

Fernández

et al. 2002

The Journal of Chemical Physics

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The first three-dimensional ab initio intermolecular potential energy surface of the Ar-CO van der Waals complex is calculated using the coupled cluster singles and doubles including connected triples model and the augmented correlation-consistent polarized valence quadruple zeta ͑aug-cc-pVQZ͒ basis set extended with a (3s3 p2d1 f 1g) set of midbond functions. The three-dimensional surface is averaged over the three lowest vibrational states of CO. Rovibrational energies are calculated up to 50 cm Ϫ1 above the ground state, thus enabling comprehensive comparison between theory and available experimental data as well as providing detailed guidance for future spectroscopic investigations of higher-lying states. The experimental transitions are reproduced with a root-mean-square error of 0.13 cm Ϫ1 , excluding states observed around 25 cm Ϫ1 above the ground state. The latter states are at variance with the experimentally deduced ordering.

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Section: A Computational Detailscontrasting

confidence: 52%

“…Following Hepp et al, 12 we fit the theoretical rovibrational energies to an expression derived from the traditional perturbative treatment of vibration-rotation coupling as…”

Section: B Energy Levels and Coriolis Couplingsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

Pedersen

Cacheiro

Fernández

et al. 2002

The Journal of Chemical Physics

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“…Due to its relative simplicity it has been widely studied both from the experimental [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] and the theoretical [20][21][22][23][24][25][26][27][28][29][30][31][32] points of view. Because of the very small dipole moment of CO, 0.109 80D, 33 Ar-CO is a challenge both from the experimental and the theoretical points of view.…”

Section: Introductionmentioning

confidence: 99%

Theoretical absorption spectrum of the Ar–CO van der Waals complex

Cacheiro

Fernández

Pedersen

et al. 2003

The Journal of Chemical Physics

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The three-dimensional intermolecular electric dipole moment surface of Ar-CO is calculated at the coupled cluster singles and doubles level of theory with the aug-cc-pVTZ basis set extended with a 3s3p2d1 f 1g set of midbond functions. Using the rovibrational energies and wave functions of our recent study ͓J. Chem. Phys. 117, 6562 ͑2002͔͒, temperature-dependent spectral intensities are evaluated and compared to available experimental data. Based on the theoretical spectrum, alternative assignments of the experimentally observed lines in the fundamental band of CO around 2160 and 2166 cm Ϫ1 are suggested.

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