Quantum Effects on the Stability of the He5I2 van der Waals Conformers

2020-01-16T12:54:16+01:00Tags: , |

Authors: Valdes, Alvaro; Prosmiti, Rita Contribution: Article Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY Publication date: 2019/09/30 DOI: 10.1002/jcc.25870 Abstract: We present 15-dimensional quantum multiconfiguration time-dependent Hartree calculations of the vibrational levels of the He5I2 van der Waals (vdW) complex employing an ab initio-based potential energy surface (PES). The energies and spatial features of such bound structures are [...]

Available PhD opportunities at IFF-CSIC

2019-11-15T13:06:58+01:00Tags: , , |

The call for PhD funding through the "Ayudas para la Formación de Profesorado Universitario (FPU)" is open (deadline: 14/11/2019). The following PhD research projects are offered at the IFF-CSIC (click on the links): Almacenamiento de hidrógeno en materiales 2D nanoporosos Colisiones reactivas y agregados moleculares a bajas temperaturas Control cuántico de procesos de fotodisociación molecular [...]

Seminar on “Accurate and efficient wavefunction based computational protocols capable of exploring energetics and spectroscopic properties of solids and surfaces.”

2019-12-16T10:43:29+01:00

Prof. Dimitrios Manganas (Max-Planck-Institut für Kohlenforschung, Germany) Sala de Conferencias (Serrano 121) Martes, 10 de diciembre 2019, 12:30 h Organizador: Departamento de Procesos Atómicos, Moleculares y en Superficies (PAMS, IFF-CSIC) Accurate and efficient wavefunction based computational protocols capable of exploring energetics and spectroscopic properties of solids and surfaces. Developing the information content of catalytically active [...]

Experimental and Theoretical Study of the O(D-1) + HD Reaction

2020-01-16T12:54:16+01:00Tags: , , , |

Authors: Nuñez-Reyes, Dianailys; Hickson, Kevin M.; Larregaray, Pascal; Bonnet, Laurent; Gonzalez-Lezana, Tomas; Bhowmick, Somnath; Suleimanov, Yury, V Contribution: Article Journal: JOURNAL OF PHYSICAL CHEMISTRY A Publication date: 2019/09/26 DOI: 10.1021/acs.jpca.9b06133 Abstract: This work addresses the kinetics and dynamics of the gas-phase reaction between O(D-1) and HD molecules down to low temperature. Here, measurements were performed by [...]

Discovery of two new magnesium-bearing species in IRC+10216: MgC3N and MgC4H

2020-01-16T12:54:17+01:00Tags: |

Authors: Cernicharo, J.; Cabezas, C.; Pardo, J. R.; Agundez, M.; Bermudez, C.; Velilla-Prieto, L.; Tercero, F.; Lopez-Perez, J. A.; Gallego, J. D.; Fonfria, J. P.; Quintana-Lacaci, G.; Guelin, M.; Endo, Y. Contribution: Article Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2019/09/23 DOI: 10.1051/0004-6361/201936372 Abstract: We report on the detection of two series of harmonically related doublets in [...]

The smallest proton-bound dimer H-5(+): theoretical progress

2020-01-16T12:54:17+01:00Tags: |

Authors: Prosmiti, Rita; Valdes, Alvaro Contribution: Article Journal: PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES Publication date: 2019/09/23 DOI: 10.1098/rsta.2018.0396 Abstract: The protonated hydrogen dimer, H-5(+), is the smallest system including proton transfer, and has been of long-standing interest since its first laboratory observation in 1962. H-5(+) and its isotopologues are the [...]

Exploring the Catalytic Properties of Unsupported and TiO2-Supported Cu-5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation

2020-01-24T10:42:19+01:00Tags: , , |

Authors: Lopez-Caballero, Patricia; Hauser, Andreas W.; de Lara-Castells, Maria Pilar Contribution: Article Journal: JOURNAL OF PHYSICAL CHEMISTRY C Publication date: 2019/09/19 DOI: 10.1021/acs.jpcc.9b06620 Abstract: In this work, we explore the decomposition of CO, on unsupported and TiO2-supported Cu, clusters via computational modeling, using both finite cluster and periodic slab structures of the rutile TiO2(110) surface. While [...]

IRC+10216 mass loss properties through the study of lambda 3 mm emission

2020-01-16T12:54:18+01:00Tags: |

Authors: Velilla-Prieto, L.; Cernicharo, J.; Agundez, M.; Fonfria, J. P.; Quintana-Lacaci, G.; Marcelino, N.; Castro-Carrizo, A. Contribution: Article Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2019/09/18 DOI: 10.1051/0004-6361/201834717 Abstract: Low-mass evolved stars are major contributors to interstellar medium enrichment as a consequence of the intense mass-loss process these stars experience at the end of their lives. The [...]

IRC+10216 mass loss properties through the study of lambda 3 mm emission

2019-10-17T13:29:48+02:00Tags: |

Authors: Velilla-Prieto, L.; Cernicharo, J.; Agundez, M.; Fonfria, J. P.; Quintana-Lacaci, G.; Marcelino, N.; Castro-Carrizo, A. Contribution: Article Journal: ASTRONOMY & ASTROPHYSICS Publication date: 2019/09/18 DOI: 10.1051/0004-6361/201834717 Abstract: Low-mass evolved stars are major contributors to interstellar medium enrichment as a consequence of the intense mass-loss process these stars experience at the end of their lives. The [...]

Theoretical Study of Cationic Alkali Dimers Interacting with He: Li2+-He and Na-2(+)-He van der Waals Complexes

2020-01-16T12:54:18+01:00Tags: , , , |

Authors: Alharzali, Nissrin; Berriche, Hamid; Villarreal, Pablo; Prosmiti, Rita Contribution: Article Journal: JOURNAL OF PHYSICAL CHEMISTRY A Publication date: 2019/09/12 DOI: 10.1021/acs.jpca.9b05551 Abstract: We present a theoretical study on the potential energy surface and bound states of He-A(2)(+) complexes, where A is one of the alkali Li or Na atoms. The intermolecular interactions were systematically investigated [...]