Rotational excitation of OCS by Ar: new potential energy surface, collisional cross sections and rate coefficients

Chefai, A; Jellali, C.; Hammami, K.; Aroui, H.

doi:10.1007/s10509-018-3481-0

Cited by 4 publications

(1 citation statement)

References 36 publications

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“…The dataset with p-H 2 was obtained with a very crude PES and the CS method. BASECOL2023 was updated with a dataset (Chefai et al 2018) for the de-excitation of OCS by Ar, for which a new PES was calculated (Chefai et al 2018).…”

Section: Ocsmentioning

confidence: 99%

BASECOL2023 scientific content

Dubernet,

Boursier,

Denis-Alpizar

et al. 2024

A&A

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The global context of making numerous data produced by researchers available requires collecting and organising the data, assigning meaningful metadata, and presenting the data in a meaningful and homogeneous way. The BASECOL database, which collects inelastic rate coefficients for application to the interstellar medium and to circumstellar and cometary atmospheres, meets those requirements. We aim to present the scientific content of the BASECOL2023 edition. While the previous versions relied on finding rate coefficients in the literature, the current version is populated with published results sent by the producers of data. The paper presents the database, the type of data that can be found, the type of metadata that are used, and the Virtual Atomic and Molecular Data Centre (VAMDC) standards that are used for the metadata. Finally, we present the different datasets species by species. As the BASECOL database, interconnected with the VAMDC e-infrastructure, uses the VAMDC standards, the collisional data can be extracted with tools using VAMDC standards and can be associated with spectroscopic data extracted from other VAMDC connected databases such as the Cologne database for molecular spectroscopy (CDMS), the jet propulsion laboratory molecular spectroscopy database (JPL), and the high-resolution transmission molecular absorption database (HITRAN).

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Section: Ocsmentioning

confidence: 99%

BASECOL2023 scientific content

Dubernet,

Boursier,

Denis-Alpizar

et al. 2024

A&A

Self Cite

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Rotational (de)-excitation of C₅ by collision with He at low temperature

Chefai

Khalifa

Khadri

et al. 2021

Phys. Chem. Chem. Phys.

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Quantum dynamics of the energy transfer for vibrationally excited HF (v = 7) colliding with D2 (v = 0): Theory assessing experiment

Zhou

Yang

Xie

2021

The Journal of Chemical Physics

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It is still challenging to accurately qualify the rate coefficients for vibrationally excited molecules in experiment. In particular, for the energy transfer between HF (v = 7) and D2 (v = 0), which is a prototype for near resonant collisional transfer of vibrational excitation from one molecule to the other, the two available experimental results of rate coefficients contradict each other by a factor of nearly 20. In order to benchmark these data, in this work, the rate coefficients of vibration–vibration energy transfer processes of this system at temperatures ranging from 100 to 1500 K were calculated by employing the coupled-states approximation based on our recently developed full-dimensional ab initio intermolecular potential energy surface. The state-to-state rate coefficients were found to follow the general energy gap law. The calculated total vibration–vibration energy transfer rate coefficients decrease with the increase in the angular momentum of HF at most temperatures. The vibrational relaxation rate coefficient decreases monotonously with the temperature, and the calculated result of 8.1 × 10−11 cm3 mol−1 s−1 at room temperature is in very good agreement with the experimental value reported by Dzelzkalns and Kaufman [J. Chem. Phys. 77, 3508 (1982)].

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Rotational excitation of OCS by Ar: new potential energy surface, collisional cross sections and rate coefficients

Cited by 4 publications

References 36 publications

BASECOL2023 scientific content

BASECOL2023 scientific content

Rotational (de)-excitation of C₅ by collision with He at low temperature

Quantum dynamics of the energy transfer for vibrationally excited HF (v = 7) colliding with D2 (v = 0): Theory assessing experiment

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Rotational excitation of OCS by Ar: new potential energy surface, collisional cross sections and rate coefficients

Cited by 4 publications

References 36 publications

BASECOL2023 scientific content

BASECOL2023 scientific content

Rotational (de)-excitation of C5 by collision with He at low temperature

Quantum dynamics of the energy transfer for vibrationally excited HF (v = 7) colliding with D2 (v = 0): Theory assessing experiment

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Rotational (de)-excitation of C₅ by collision with He at low temperature