Laboratory measurements and a search for interstellar CO dimer

Bout, P. A. Vanden; Steed, J. M.; Bernstein, L. S.; Klemperèr, William

doi:10.1086/157522

Cited by 61 publications

(32 citation statements)

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“…where E pol (1) and E exch (1) are the first-order Coulomb and exchange interaction energies, E ind (2) and E exch-ind (2) the secondorder induction energy and its exchange correction, and E disp (2) and E exch-disp (2) the second-order dispersion energy and its exchange correction, respectively. The last term ␦(HF) is determined from counterpoise-corrected supermolecular Hartree-Fock calculations 20 and describes the effect of third and higher orders in the interaction potential on an uncorrelated level.…”

Section: A Dft-sapt Calculationsmentioning

confidence: 99%

“…Because of the possibility of dimer formation, the CO dimer has been the subject of several theoretical and experimental studies. [1][2][3] It is a prototype of weakly bound van der Waals molecules. The spectra of van der Waals complexes provide accurate information on intermolecular potentials and the CO dimer is an interesting example, because the ab initio calculation of an accurate CO-CO potential energy surface turned out to be more difficult than for other systems.…”

Section: Introductionmentioning

confidence: 99%

“…4 -6 Work on the CO dimer dates back as far as 1979, when Vanden Bout et al reported the observation of five lines due to (CO) 2 in a molecular beam radiospectroscopic measurement. 1 Although these lines still remain unassigned, much experimental knowledge has been gained about this system since then. Havenith et al 2 reported studies of the dimer in the midinfrared, and analyzed their results in terms of an asymmetric rigid rotor model.…”

Section: Introductionmentioning

confidence: 99%

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New CO–CO interaction potential tested by rovibrational calculations

Vissers

Heßelmann

Jansen

et al. 2005

The Journal of Chemical Physics

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A four-dimensional potential energy surface ͑PES͒ for the CO dimer consisting of rigid molecules has been calculated, using a scheme that combines density functional theory to describe the monomers and symmetry adapted perturbation theory for the interaction energy ͑DFT-SAPT͒. The potential is fitted in terms of analytic functions, and the fitted potential is used to compute the lowest rovibrational states of the dimer. The quality of the PES is comparable to that of a previously published surface ͓G. W. M. Vissers, P. E. S. Wormer, and A. van der Avoird, Phys. Chem. Chem. Phys., 5, 4767 ͑2003͔͒, which was calculated with the coupled cluster single double and perturbative triples ͓CCSD͑T͔͒ method. It is shown that a weighted average of the DFT-SAPT and the CCSD͑T͒ potential gives results that are in very good agreement with experimental data, for both ( 12 CO) 2 and ( 13 CO) 2 . The relative weight was determined by adjusting the energy gap between the origins of the lowest two stacks of rotational levels of ( 12 CO) 2 to the measured value.

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Section: A Dft-sapt Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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New CO–CO interaction potential tested by rovibrational calculations

Vissers

Heßelmann

Jansen

et al. 2005

The Journal of Chemical Physics

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“…After the pioneering but inconclusive report on the microwave study of (CO) 2 by Klemperer's group in 1979, 1 various research groups tried to approach this problem experimentally 2,3 and theoretically, 4-11 but these efforts failed or were of little help in deriving reliable line assignments because of considerable nonrigidity of the complex.…”

Section: Introductionmentioning

confidence: 99%

Higher Energy States in the CO Dimer: Millimeter-Wave Spectra and Rovibrational Calculations

Surin

Fourzikov²,

Giesen³

et al. 2007

J. Phys. Chem. A

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New extensive millimeter-wave measurements of the 12 C 16 O dimer have been made, and more than 300 new spectral transitions have been observed in the frequency range 81-135 GHz. A joint analysis of these and previous millimeter-wave data yielded the precise location of 33 new energy levels of A + symmetry and 20 levels of A -symmetry. These energy levels are located at 8-18 cm -1 above the zero-point level. Some of them belong to already known stacks, and others make up 9 new stacks of the dimer. Newly determined stacks have K ) 0, 1, and, for the first time, 2, where K is the projection of the total angular momentum on the intermolecular axis. The energy levels from accompanying rovibrational calculations with the use of a recently developed hybrid CCSD(T)/DFT-SAPT potential are in very good agreement with experiment. Analysis of the calculated wave functions revealed that two new stacks of A + symmetry with K ) 2 correspond to overall rotation of the dimer while the other newly observed stacks belong to the geared bend overtone modes. The ground vibrational states of the two "isomers" found are more or less localized at the two minima in the potential surface, whereas all the geared bend excited states show a considerable amount of delocalization.

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“…It is one of the most extensively studied complexes in the MMW region. The pioneering MW study was carried out by Klemperer's group in 1979 (Vanden Bout et al 1979). The IR spectrum of the ν 1 band (CO stretch) at 2145 cm −1 of (CO) 2 was observed by Brookes and McKellar (1999) and they assigned many subbands originating from the v CO = 0 ground state.…”

Section: The Co Dimer (Co)mentioning

confidence: 99%

THz and Submillimeter‐wave Spectroscopy of Molecular Complexes

Tanaka

Harada

Yamada

2011

Handbook of High‐resolution Spectroscopy

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This article reviews the recent progress of terahertz (THz) and submillimter‐wave (SMMW) spectroscopy in the frequency range of 10–300 cm −1 and its application to the study of weakly bound molecular complexes. The first section describes the light sources used for generating THz radiation, which includes the backward‐wave oscillators (BWO), the multipliers with the GaAs monolithic membrane diode (MOMED), and the supperlattice electronic devices (SLED), as well as the tunable far infrared (TuFIR) lasers. In the following section, we introduce extremely sensitive spectrometers developed for observing very weakly bound molecular complexes, such as the intra‐cavity OROTRON spectrometer and the millimeterwave‐Fourier transform microwave (MMW‐FTMW) double resonance spectrometer. We also review the traditional millimeter‐wave spectrometers, electric‐resonance optothermal spectrometers (EROS), and the tunable far‐infrared (TuFIR) laser spectrometers, which have also been applied successfully to study weakly bound molecular complexes. In the last section, the recent topics of the THz and millimeterwave spectroscopy of molecular complexes are reviewed in the four subsections; (i) Rare gas‐molecule complexes: Rg‐HX, Rg‐CO, and Rg‐HCN, (ii) dimers: (CO) 2 , CO‐N 2 , HCN‐H 2 , and (H 2 O) 2 , (iii) water complexes (H 2 O) n , with n up to 6, and (iv) ion and radical complexes: ArSH, ArH 2 O, H 2 OHO 2 , and ArH 3 + .

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Laboratory measurements and a search for interstellar CO dimer

Cited by 61 publications

References 0 publications

New CO–CO interaction potential tested by rovibrational calculations

New CO–CO interaction potential tested by rovibrational calculations

Higher Energy States in the CO Dimer: Millimeter-Wave Spectra and Rovibrational Calculations

THz and Submillimeter‐wave Spectroscopy of Molecular Complexes

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