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This research was funded by MINISTERIO DE CIENCIA E INNOVACION (Spain), project no. PLEC2022-009256 and COMUNIDAD DE MADRID (Spain), project no. 2022/BMD-7434.

Analysis of institutional authors

Rabadan, IsmanuelCorresponding Author

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January 20, 2025
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Ab Initio Study of Electron Capture in Collisions of Protons with CO2 Molecules

Publicated to:MOLECULES. 30 (1): 74- - 2025-01-01 30(1), DOI: 10.3390/molecules30010074

Authors: Mendez, Luis; Rabadan, Ismanuel

Affiliations

Univ Autonoma Madrid, Dept Quim, Madrid 28049, Spain - Author

Abstract

Ab initio calculations of cross sections for electron capture by protons in collisions with CO2 are carried out at energies between 100 eV/u and 50 keV/u, employing a semiclassical method within the Franck-Condon framework. The scattering wave function is expanded in a set of ab initio electronic wave functions of the HCO2+ supermolecule. The calculation is performed on several trajectory orientations to obtain orientation-averaged total cross sections. A two-state model with an exponential interaction between the entrance and the lowest charge transfer channel is proposed to describe the main aspects of the charge transfer process and to estimate the precision of the molecular expansion. The symmetry of the HOMO pi g of CO2 is relevant to choose the signs of the molecular functions and to set up the orientation average of the cross sections. Very good agreement is found with the experimental charge transfer cross sections.

Keywords

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal MOLECULES due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2025, it was in position , thus managing to position itself as a Q1 (Primer Cuartil), in the category Pharmaceutical Science.

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 2025-07-26:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 2.
  • 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: 2 (PlumX).

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

  • The Total Score from Altmetric: 1.
  • The number of mentions on the social network X (formerly Twitter): 1 (Altmetric).

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 (Méndez, Luis) and Last Author (RABADAN ROMERO, ISMANUEL).

the author responsible for correspondence tasks has been RABADAN ROMERO, ISMANUEL.