IR Spectroscopy of (CO)2 Using Concentration-Frequency Double Modulation in a Supersonic Jet Expansion

Havenith, Martina; Petri, Michael; Lubina, C.; Hilpert, G.; Urban, W.

doi:10.1006/jmsp.1994.1232

Cited by 42 publications

(36 citation statements)

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“…It is obvious from Tables 1 and 2 and Figure 5a,b that theory and experiment agree very well also for the higher states, except for the origin of the o stack and the value of R eff of the p stack. The agreement is similarly good as it was for the lower states of ( 12 C 16 O) 2 observed previously and for the isotopologues ( 13 C 16 O) 2 and ( 12 C 18 O) 2 . 24,26 This shows that the hybrid potential constructed in ref 26 is very accurate indeed.…”

Section: Rovibrational Calculationssupporting

confidence: 88%

“…The observed millimeter-wave transitions of ( 12 C 16 O) 2 and their assignments (Tables 1S-12S), where in all tables the frequencies given with three digits were measured with an accuracy of 50 kHz, the frequencies given with two digits were measured with an accuracy of 100-150 kHz, and the predicted values are shown in parentheses. This material is available free of charge via the Internet at http://pubs.acs.org.…”

Section: Supporting Information Availablementioning

confidence: 99%

“…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%

“…13,[20][21][22][23][24] There has also been parallel progress in accurate ab initio calculations of a reliable potential energy surface combined with calculations of the rovibrational states of the dimer. 25,26 The experimental results for ( 12 C 16 O) 2 2 isotopologues in ref 24. The last paper gives also an extensive description of the current understanding of the structure and dynamics of the CO dimer based on a recently developed hybrid potential from ab initio coupled cluster [CCSD(T)] and symmetry-adapted perturbation theory (DFT-SAPT) calculations.…”

Section: Introductionmentioning

confidence: 99%

“…Due to its symmetry and nuclear spin statistics, only half of the normally expected rotational levels are allowed for the normal isotopologue, ( 12 C 16 O) 2 . It was experimentally established that the rotational levels occur in "stacks" and that every level within a given stack has the same symmetry: either A + or A -.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Rovibrational Calculationssupporting

confidence: 88%

Section: Supporting Information Availablementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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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Theoretical Study on the Structures and Stability of Isomers and Complex of [Si, C, O, O] System

Hai‐Tao‐C

Chi

et al. 2003

Chin. J. Chem.

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A detailed singlet potential energy surface (PES) of [Si, C, O, O] system including a van der Waals (vdW) complex SiO CO, eight isomers, and twelve transition states is investigated by MP2 and QCISD(T) (single‐point) methods. At the final QCISD(T)/6–311 + G(2df)//MP2/6–311G(d) level with zero‐point energy included, the complex SiO‐CO is found to be thermodynamically and kinetically the most stable species. Although eight isomers are located as local energy minima, they are rather unstable toward isomerization to the dissociation fragments or complex. For the reaction of silicon atoms with carbon dioxide, two competitive reaction channels are found, and the primary pathway, which leads to the products of SiO and CO fragments, is the direct oxygen‐abstraction process from carbon dioxide by silicon atom with a 41.16 kJ/mol reaction barrier height. Our predications are in good agreement with previous experimental and theoretical studies.

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Tricky IR Monomer Spectroscopy in Planar Molecular Jets

Reuß

1997

Israel Journal of Chemistry

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An experimental technique based on double resonance spectroscopy in the collisional environment of a seeded molecular jet expansion is described. Using this technique, hot band spectra of several small hydrocarbons have been investigated as well as the (related) collision-induced relaxational behavior upon vibrational excitation. The collisional relaxation in the jet is of crucial importance to the experiments presented here as it distributes the population over many rovibrational states after initial excitation by a pump laser. A second IR laser then probes the transitions starting from the vibrationally excited state@), as hot bands. In that way one enters an energy region around 4000 cm-I, beyond the highest fundamental bands. The possibility to label an individual rovibrational state with the pump laser enables us to obtain reliable initial spectroscopic assignments. In addition, the present technique allows one to distinguish the cold bands due to depletion of the vibrational ground state, which may reveal new and surprising spectral features as well.

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IR Spectroscopy of (CO)2 Using Concentration-Frequency Double Modulation in a Supersonic Jet Expansion

Cited by 42 publications

References 0 publications

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

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

Theoretical Study on the Structures and Stability of Isomers and Complex of [Si, C, O, O] System

Tricky IR Monomer Spectroscopy in Planar Molecular Jets

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