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Analysis of institutional authors

Dominguez-Gomez, R.Author

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June 9, 2019
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Raman and infrared spectra of dimethyl ether C-13-isotopologue ((CH3OCH3)-C-13) from a CCSD(T) potential energy surface

Publicated to: JOURNAL OF MOLECULAR SPECTROSCOPY. 279 (1): 3-11 - 2012-09-01 279(1), DOI: 10.1016/j.jms.2012.07.018

Authors:

Carvajal, M; Alvarez-Bajo, O; Senent, ML; Domínguez-Gómez, R; Villa, M
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Affiliations

Dpto Quim, Mexico City 09340 - Author
IEM CSIC, Inst Estruct Mat, Dpto Quim & Fis Teor - Author
Univ Huelva, Fac Ciencias Expt, Dpto Fis Aplicada - Author
Univ Politecn Madrid, EUIT Obras Publ, Catedra Quim, Dpto Ingn Civil - Author
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Abstract

Solar, no experimental data of the infrared and Raman spectra of C-13 isotopologue of dimethyl ether are available. With the aim of providing some clues of its low-lying vibrational bands and with the hope of contributing in a next spectral analysis, a number of vibrational transition frequencies below 300 cm(-1) of the infrared spectrum and around 400 cm(-1) of the Raman spectrum have been predicted and their assignments were proposed. Calculations were carried out through an ab initio three dimensional potential energy surface based on a previously reported one for the most abundant dimethyl ether isotopologue (M. Villa et al., J. Phys. Chem. A 115 (2011) 13573). The potential function was vibrationally corrected and computed with a highly correlated CCSD(T) method involving the COC bending angle and the two large amplitude CH3 internal rotation degrees of freedom. Also, the Hamiltonian parameters could represent a support for the spectral characterization of this species. Although the computed vibrational term values are expected to be very accurate, an empirical adjustment of the Hamiltonian has been performed with the purpose of anticipating some workable corrections to any possible divergence of the vibrational frequencies. Also, the symmetry breaking derived from the isotopic substitution of C-13 in the dimethyl ether was taken into account when the symmetrization procedure was applied. (c) 2012 Elsevier Inc. All rights reserved.
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Keywords

Ab initioAb-initioAssignmentsCh3och3Dimethyl etherFitFormate (hcooch3)-c-13InfraredIsotopologuesMicrowave-spectrumMillimeterMoleculesRamanRotational spectrumSymmetry

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal JOURNAL OF MOLECULAR SPECTROSCOPY 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, 2012, it was in position , thus managing to position itself as a Q2 (Segundo Cuartil), in the category Atomic and Molecular Physics, and Optics. Notably, the journal is positioned en el Cuartil Q3 for the agency WoS (JCR) in the category Physics, Atomic, Molecular & Chemical.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2026-04-27:

  • WoS: 7
  • Scopus: 8
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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 2026-04-27:

  • 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: 7 (PlumX).

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:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://oa.upm.es/15799/

As a result of the publication of the work in the institutional repository, statistical usage data has been obtained that reflects its impact. In terms of dissemination, we can state that, as of

  • Views: 404
  • Downloads: 414
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Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: Mexico.

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Awards linked to the item

This work has been partially supported by European regional development funds (FEDER) under Junta de Andalucia Project P07-FQM-03014, by the Spanish Government through grants AYA2008-00446 (Plan Nacional I + D+I (2004-2007)) and FIS2011-28738-C02-02, and computing resources of CESGA. The authors acknowledge to Prof. Renato Lemus his very valuable comments related to the symmetrization procedure and also thank to Prof. Jon T. Hougen and Prof. Isabelle Kleiner for their discussions during the work.
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