Inelastic vibrational dynamics of CS in collision with H<sub>2</sub> using a full-dimensional potential energy surface

Yang, Benhui; Zhang, P.; Qu, Chen; Stancil, P. C.; Bowman, Joel M.; Balakrishnan, N.; Forrey, Robert C.

doi:10.1039/c8cp05819a

Cited by 9 publications

(5 citation statements)

References 65 publications

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“… 28 , 29 Lately, the larger complexes involving other atoms have been considered. The systems that are of interest to the astrochemical community, such as H 2 + CO, 16 , 30 , 31 H 2 + CN, 32 H 2 + SiO, 33 H 2 + CS, 34 H 2 + HCl, 35 and H 2 + SO, 36 have been investigated within the full-dimensional methods. For a broad list of references of these studies, see the recent review article of ref ( 18 ) and the book of ref ( 37 ).…”

Section: Theory With Resultsmentioning

confidence: 99%

“…Until recently, the full dimensional calculations for the van der Waals complexes containing two diatomic molecules have been limited to the simplest case, i.e., H 2 + H 2 . , Lately, the larger complexes involving other atoms have been considered. The systems that are of interest to the astrochemical community, such as H 2 + CO, ,, H 2 + CN, H 2 + SiO, H 2 + CS, H 2 + HCl, and H 2 + SO, have been investigated within the full-dimensional methods. For a broad list of references of these studies, see the recent review article of ref and the book of ref .…”

Section: Theory With Resultsmentioning

confidence: 99%

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Evidence of Nonrigidity Effects in the Description of Low-Energy Anisotropic Molecular Collisions of Hydrogen Molecules with Excited Metastable Helium Atoms

Pawlak

Żuchowski

Moiseyev

et al. 2020

J. Chem. Theory Comput.

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Cold collisions serve as a sensitive probe of the interaction potential. In the recent study of Klein et al. ( Nature Phys. 2017 , 13 , 35–38), the one-parameter scaling of the interaction potential was necessary to obtain agreement between theoretical and observed patterns of the orbiting resonances for excited metastable helium atoms colliding with hydrogen molecules. Here, we show that the effect of nonrigidity of the H 2 molecule on the resonant structure, absent in the previous study, is critical to predict the correct positions of the resonances in that case. We have complemented the theoretical description of the interaction potential and revised reaction rate coefficients by proper inclusion of the flexibility of the molecule. The calculated reaction rate coefficients are in remarkable agreement with the experimental data without empirical adjustment of the interaction potential. We have shown that even state-of-the-art calculations of the interaction energy cannot ensure agreement with the experiment if such an important physical effect as flexibility of the interacting molecule is neglected. Our findings about the significance of the nonrigidity effects can be especially crucial in cold chemistry, where the quantum nature of molecules is pronounced.

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Section: Theory With Resultsmentioning

confidence: 99%

Section: Theory With Resultsmentioning

confidence: 99%

Evidence of Nonrigidity Effects in the Description of Low-Energy Anisotropic Molecular Collisions of Hydrogen Molecules with Excited Metastable Helium Atoms

Pawlak

Żuchowski

Moiseyev

et al. 2020

J. Chem. Theory Comput.

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“…Two new datasets by Yang et al (2018a) have been included for the ro-vibrational de-excitation of CS by o/p-H 2 . Those datasets cover the ro-vibrational de-excitation rate coefficients from the CS ro-vibrational states (v = 1, j = 1-5) to the (v ′ = 0, j ′ = 0-35) levels in collision with para-H 2 ( j = 0) and with ortho-H 2 ( j = 1).…”

Section: Cs-hmentioning

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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“…In the last decade, pioneering studies have considered the excitation of the torsional motion of CH 3 OH [160] and the bending motion of triatomics such as HCN [161] by He. Recent studies have also treated the rovibrational excitation of diatomics by H 2 (see e.g., [162]). Future work will need to address the coupling of the vibration(s) of nonlinear polyatomic targets with the H 2 rotation.…”

Section: Collisional Datamentioning

confidence: 99%

The Leiden Atomic and Molecular Database (LAMDA): Current Status, Recent Updates, and Future Plans

Tak

Lique

Fauré

et al. 2020

Atoms

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The Leiden Atomic and Molecular Database (LAMDA) collects spectroscopic information and collisional rate coefficients for molecules, atoms, and ions of astrophysical and astrochemical interest. We describe the developments of the database since its inception in 2005, and outline our plans for the near future. Such a database is constrained both by the nature of its uses and by the availability of accurate data: we suggest ways to improve the synergies among users and suppliers of data. We summarize some recent developments in computation of collisional cross sections and rate coefficients. We consider atomic and molecular data that are needed to support astrophysics and astrochemistry with upcoming instruments that operate in the mid- and far-infrared parts of the spectrum.

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Inelastic vibrational dynamics of CS in collision with H₂ using a full-dimensional potential energy surface

Cited by 9 publications

References 65 publications

Evidence of Nonrigidity Effects in the Description of Low-Energy Anisotropic Molecular Collisions of Hydrogen Molecules with Excited Metastable Helium Atoms

Evidence of Nonrigidity Effects in the Description of Low-Energy Anisotropic Molecular Collisions of Hydrogen Molecules with Excited Metastable Helium Atoms

BASECOL2023 scientific content

The Leiden Atomic and Molecular Database (LAMDA): Current Status, Recent Updates, and Future Plans

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Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface

Cited by 9 publications

References 65 publications

Evidence of Nonrigidity Effects in the Description of Low-Energy Anisotropic Molecular Collisions of Hydrogen Molecules with Excited Metastable Helium Atoms

Evidence of Nonrigidity Effects in the Description of Low-Energy Anisotropic Molecular Collisions of Hydrogen Molecules with Excited Metastable Helium Atoms

BASECOL2023 scientific content

The Leiden Atomic and Molecular Database (LAMDA): Current Status, Recent Updates, and Future Plans

Contact Info

Product

Resources

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Inelastic vibrational dynamics of CS in collision with H₂ using a full-dimensional potential energy surface