Person:
Menéndez Carbajosa, Alicia Marta

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First Name
Alicia Marta
Last Name
Menéndez Carbajosa
URI
https://hdl.handle.net/20.500.14352/76091
Affiliation
Universidad Complutense de Madrid
Faculty / Institute
Ciencias Químicas
Department
Química Física
Area
Química Física
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2019 - 201912020 - 20232
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    Project number: 192
    Digitalización del laboratorio de Química Física I en tiempos de COVID-19
    (2021) Guerrero Martínez, Andrés; Díaz Blanco, Cristina; Sánchez Benítez, Francisco Javier; Caselli, Niccolo; Aoiz Moleres, Francisco Javier; Fernández Castillo, Jesús; González MacDowel, Luis; Guzmán Solís, Eduardo; Menéndez Carbajosa, Alicia Marta; Suardíaz del Río, Reynier; Verdasco Costales, Juan Enrique; Marggi Poullain, Sonia
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    Li + HF and Li + HCl Reactions Revisited I: QCT Calculations and Simulation of Experimental Results
    (The journal of physical chemistry A, 2023) Menéndez Carbajosa, Alicia Marta; Garcia Para, Ernesto; Lara Garrido, Manuel; García Jambrina, Pablo; Aoiz Moleres, Francisco Javier
    The Li + HF and Li + HCl reactions share some common features. They have the same kinematics, relatively small barrier heights, bent transition states, and are both exothermic when the zero point energy is considered. Nevertheless, the pioneering crossed beam experiments by Lee and co-workers in the 80s (Becker et al., J. Chem. Phys. 1980, 73, 2833) revealed that the dynamics of the two reactions differ significantly, especially at low collision energies. In this work, we present theoretical simulations of their results in the laboratory frame (LAB), based on quasiclassical trajectories and obtained using accurate potential energy surfaces. The calculated LAB angular distributions and time-of-flight spectra agree well with the raw experimental data, although our simulations do not reproduce the experimentally derived center-of-mass (CM) differential cross section and velocity distributions. The latter were derived by forward convolution fitting under the questionable assumption that the CM recoil velocity and scattering angle distribution were uncoupled, while our results show that the coupling between them is relevant. Some important insights into the reaction mechanism discussed in the article by Becker et al. had not been contrasted with those that can be extracted from the theoretical results. Among them, the correlation between the angular momenta involved in the reactions has also been examined. Given the kinematics of both systems, the reagent orbital angular momentum, 𝓁𝑙, is almost completely transformed into the rotation of the product diatom, j′. However, contrary to the coplanar mechanism proposed in the original paper, we find that the initial and final relative orbital angular momenta are not necessarily parallel. Both reactions are found to be essentially direct, although about 15% of the LiFH complexes live longer than 200 fs.
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    Project number: 242
    Laboratorio integrado de prácticas de simulación de fundamentos y procesos químicos con fluidos supercríticos
    (2019) Calvo Garrido, Lourdes; Cabañas Poveda, Albertina; Pando García-Pumarino, Concepción; García Baonza, Valentín; González Mac-Dowell, Luis; Tirado Armesto, Diego Felipe; Cuadra Mendoza, Isaac Alfonso; Menéndez Carbajosa, Alicia Marta; Calvo Garrido, María Lourdes
    El objetivo del proyecto ha sido crear un laboratorio integrado de prácticas de simulación relacionadas con fundamentos termodinámicos y procesos con fluidos supercríticos, destinado a los alumnos de Química e Ingeniería Química.