{rfName}
Qu

Indexed in

License and use

Citations

3

Altmetrics

Grant support

The research leading to these results has received funding from MICIN (Spain) under Grant Nos. PID2021-122549NB-C21, PID2021-122549NB-C22, and PID2019-106110GB-I00.

Analysis of institutional authors

Del Mazo-Sevillano, PabloAuthorAguado, AlfredoAuthor

Share

June 2, 2024
Publications
>
Article
No

Quantum study of the CH3+ photodissociation in full-dimensional neural network potential energy surfaces

Publicated to:JOURNAL OF CHEMICAL PHYSICS. 160 (18): 184307- - 2024-05-14 160(18), DOI: 10.1063/5.0206895

Authors: del Mazo-Sevillano, Pablo; Aguado, Alfredo; Goicoechea, Javier R; Roncero, Octavio

Affiliations

CSIC, Inst Fis Fundamental IFF CSIC, Serrano 123, Madrid 28006, Spain - Author
Univ Autonoma Madrid, Fac Ciencias M 14, Dept Quim Fis Aplicada, Unidad Asociada UAM IFF CSIC, Madrid 28049, Spain - Author

Abstract

CH3+, a cornerstone intermediate in interstellar chemistry, has recently been detected for the first time by using the James Webb Space Telescope. The photodissociation of this ion is studied here. Accurate explicitly correlated multi-reference configuration interaction ab initio calculations are done, and full-dimensional potential energy surfaces are developed for the three lower electronic states, with a fundamental invariant neural network method. The photodissociation cross section is calculated using a full-dimensional quantum wave packet method in heliocentric Radau coordinates. The wave packet is represented in angular and radial grids, allowing us to reduce the number of points physically accessible, requiring to push up the spurious states appearing when evaluating the angular kinetic terms, through projection technique. The photodissociation spectra, when employed in astrochemical models to simulate the conditions of the Orion bar, result in a lesser destruction of CH3+ compared to that obtained when utilizing the recommended values in the kinetic database for astrochemistry.

Keywords

Configuration-interactionElectronic statesInfrared-spectroscopyMethyl cationMolecular-hydrogenPhotoelectron-spectroscopyPhotoionization cross-sectionReactive scatteringTransition-state spectroscopyWave-packe

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal JOURNAL OF CHEMICAL PHYSICS due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position 90/178, thus managing to position itself as a Q1 (Primer Cuartil), in the category Chemistry, Physical.

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-07-18:

  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 5 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

    It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

    Leadership analysis of institutional authors

    There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (DEL MAZO SEVILLANO, PABLO) .