Quantum calculations of molecular processes in Astrophysics

Quantum Calculations of Molecular Processes in Astrophysics

Effects of pressure and molecular aggregation at low temperatures
Study and determination of state-to-state rate coefficients of A + BC and AB + CD chemical reactions using wave-packet quantum calculations developed by our group
Reactions of complex organic molecules at low temperatures using Potential Energy Surfaces and semi-classical (Ring-Polymer Molecular Dynamics) and classical methods to determine coefficient rates
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Members

Dr. Octavio Roncero (research line leader) and Dr. Alexandre F. Zanchet.

Associated members: Prof. Alfredo Aguado (head of Unidad Asociada de Química Física Aplicada, UAM), Dr. Cristina Sanz (UAM), Dr. Pablo del Mazo (UAM) and Dr. Susana G. Carrasco (USAL).

Research line briefing: this research line addresses the calculations of reactive collision and photodissociation rate coefficients to incorporate them into chemical models in order to derive molecular abundances in different astrophysical environments. Full quantum calculations are applied to systems formed by 3 or 4 atoms, while classical, semi-classical and statistical methods are used for far complex systems by including transitions between electronic states that are close in energy. New methods are in continuous development boosted by exciting astronomical results.

Main Research Topics

Recent Publications

Gas phase Elemental abundances in Molecular cloudS (GEMS): III. Unlocking the CS chemistry: the CS plus O reaction

Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction

Near-resonant effects in the quantum dynamics of the H+H2+->H2+H+ charge transfer reaction and isotopic variants

Multi- and single-reference methods for the analysis of multi-state peroxidation of enolates

Possible Formation and Destruction of the OD+ Ions in the Interstellar Medium

Non-adiabatic quantum dynamics of the electronic quenching OH(A(2)sigma(+)) + Kr

Main national and international collaborations

Research projects (last 5 years)

“Colisiones y fotodisociación de interés astrofísico en fase gas y en hielos y dinámica de superficies”– (01/2018-12/2021). Reference: FIS2017-83473-C2-1-P. Coordinated project with Universidad Autónoma de Madrid. Funding agency: Ministerio de Economía, Industria y Competitividad (MINEICO). Principal Investigator: Octavio Roncero. Funding: 54.450 €.

“Collisional Excitation of Hydrides in the Interstellar Medium” – (01/2018-12/2019). Reference: PIC2017FR7. Funding agencies: CNRS and CSIC. Principal Investigator(s): F. Lique (CNRS) and O. Roncero. Funding (CSIC): 10.000 €.

“Our Astro-Chemical history” – (01/2015-12/2018). Reference: COST Action CM1401.  Organizations: 27 European countries plus Tunisia and Japan. Funding agency: European Cooperation in Science and Technology (COST). Supported by H2020. Investigator: Octavio Roncero (chair Working Group 1: “Gas-phase chemistry” and co-chair WG4: “Isotopic fractionation”). Total funding: 120.000 €.

“Procesos dinámicos y estocásticos en Astrofísica Molecular y en la interacción gas superficie” – (06/2015-12/2018). Reference: FIS2014-52172-C2-1-P. Funding agency: Ministerio de Economía y Competitividad (MINECO). Principal Investigator: Octavio Roncero. Funding: 30.000 €.

Scholar supervision (last 5 years)

  • Pablo del Mazo at his Ph.D. defencedel Mazo Sevillano, Pablo. Ph.D. title: “Superficie de energía potencial y dinámica para la reacción H2CO + OH“. Universidad Autónoma de Madrid (25/01/2021). Supervisor(s): Aguado, A.; Roncero, O.
  • Imenoglu, Duygu. Ph. D. title: “Stereodynamics in reactive scattering“. Firat Úniversitesi (Turkey) – 22/06/2018. Supervisor(s): Bulut, N; Roncero, O.
  • del Mazo Sevillano, Pablo. Master Thesis. Title: “Superficie de energía potencial para la descripción del proceso reactivo H2CO + OH → HCO + H2O“. Universidad de Salamanca. Supervisor: Roncero, O.
  • Gómez Ortiz, Francisco José. Bachelor Thesis. Title: “Dinámica molecular en reacciones químicas triatómicas: H DH → DH+H, HH+D“. Universidad Autónoma de Madrid (06/2020). Supervisor(s): Roncero, O.; del Mazo, P.; López Fernández, R. (tutor)
  • Mora Blanco, Carlos. Bachelor Thesis. Title: “Simulación de espectros de microondas, infrarrojo y electrónicos del radical SH+“. Universidad Autónoma de Madrid (06/2019). Supervisor(s): Roncero, O.; Aguado, A.
  • Pedraza Granado, Eduardo. Bachelor Thesis. Title: “Modelización de espectros de microondas, infrarrojo y electrónica de la molécula CN“. Universidad Autónoma de Madrid (06/2018). Supervisor(s): Roncero, O.; Aguado, A.