Machine learning prediction of state-to-state rate constants for astrochemistry

Autor: Duncan Bossion, Gunnar Nyman, Yohann Scribano

Publikováno v: Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100052- (2024)

In this work, we investigate the possibility to use an artificial neural network to predict a large number of accurate state-to-state rate constants for atom-diatom collisions, from available rates obtained at two different accuracy levels, using a f

Externí odkaz: https://doaj.org/article/eb1c4f8dac9540578d1711056a571342

Non-adiabatic mapping dynamics in the phase space of the SU(N) Lie group

Autor: Duncan Bossion, Pengfei Huo, Wenxiang Ying, SUTIRTHA CHOWDHURY

Publikováno v: The Journal of chemical physics. 157(8)

We present the rigorous theoretical framework of the generalized spin mapping representation for non- adiabatic dynamics. This formalism is based on the generators of the su(N) Lie algebra to represent N discrete electronic states, thus preserving th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d89e98e459991a08075f2d587685d4a6
https://pubmed.ncbi.nlm.nih.gov/36049982

Dynamics of H + HeH+(v = 0, j = 0) → H2+ + He: Insight on the Possible Complex-Forming Behavior of the Reaction

Autor: Tomás González-Lezana, Yohann Scribano, Duncan Bossion, Yury V. Suleimanov, Somnath Bhowmick

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
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10 pags., 8 figs., 2 tabs. -- Published as part of The Journal of Physical Chemistry virtual special issue “F. Javier Aoiz Festschrift”.
The H + HeH+→ He + H2+ reaction has been studied by means of a combination of theoretical approaches:

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a28fdcd2eaec86447f1427426b6e7614
https://doi.org/10.1021/acs.jpca.9b06122

Theoretical investigation of the H + HD → D + H

Autor: Duncan, Bossion, Steve, Ndengué, Hans-Dieter, Meyer, Fabien, Gatti, Yohann, Scribano

Publikováno v: The Journal of chemical physics. 153(8)

We report a large set of state-to-state rate constants for the H + HD reactive collision, using Quasi-Classical Trajectory (QCT) simulations on the accurate H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::d543f6be3a96ce8952742591c4dadda4
https://pubmed.ncbi.nlm.nih.gov/32872883

C-type shock modelling -- the effect of new H$_2$-H collisional rate coefficients

Autor: Yohann Scribano, Duncan Bossion, A. Nesterenok, François Lique

Publikováno v: Monthly Notices of the Royal Astronomical Society
Monthly Notices of the Royal Astronomical Society, Oxford University Press (OUP): Policy P-Oxford Open Option A, 2019, 489 (4), pp.4520-4529. ⟨10.1093/mnras/stz2441⟩

We consider collisional excitation of H$_2$ molecules in C-type shocks propagating in dense molecular clouds. New data on collisional rate coefficients for (de-)excitation of H$_2$ molecule in collisions with H atoms and new H$_2$ dissociation rates

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c83b53a37153d419abcdf266cf2d6071
http://arxiv.org/abs/1909.07738