Výsledky vyhledávání - "Albernaz, Alessandra"

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A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms (He, Ne, Ar)

Autor: Barreto, Patricia R. P., Cruz, Ana Claudia P. S., Euclides, Henrique O., Albernaz, Alessandra F., Palazzetti, Federico, Pirani, Fernando

Publikováno v: Advances in Quantum Systems in Chemistry, Physics, and Biology. QSCP 2018. Progress in Theoretical Chemistry and Physics, vol 32., p. 103-118 (2020)

Propylene oxide is one of the simplest organic chiral molecules and has attracted considerable interest from the scientific community a few years ago, when it was discovered in the interstellar medium. Here, we report a preliminary study on the inter

Externí odkaz: http://arxiv.org/abs/2104.13670

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Spherical and hyperspherical harmonics representation of van der Waals aggregates

Autor: Lombardi, Andrea, Palazzetti, Federico, Aquilanti, Vincenzo, Grossi, Gaia, Albernaz, Alessandra F., Barreto, Patricia R. P., Cruz, Ana Claudia P. S.

The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim, the choice

Externí odkaz: http://arxiv.org/abs/2004.06527

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Akademický článek

Kinetics of the reaction of chloromethane with cyano radical

Autor: Albernaz, Alessandra F., Porto, Caio M., Morgon, Nelson H.

Publikováno v: In Chemical Physics Letters February 2023 812

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The spherical-harmonics representation for the interaction between diatomic molecules: the general case and applications to CO-CO and CO-HF

Autor: Barreto, Patricia R. P., Cruz, Ana Claudia P. S., Barreto, Rodrigo L. P., Palazzetti, Federico, Albernaz, Alessandra F., Lombardi, Andrea, Maciel, Glauciete S., Aquilanti, Vincenzo

The spherical-harmonics expansion is a mathematically rigorous procedure and a powerful tool for the representation of potential energy surfaces of interacting molecular systems, determining their spectroscopic and dynamical properties, specifically

Externí odkaz: http://arxiv.org/abs/1706.01049

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Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials

Autor: Albernaz, Alessandra F., Aquilanti, Vincenzo, Barreto, Patricia R. P., Caglioti, Concetta, Cruz, Ana Claudia P. S., Grossi, Gaia, Lombardi, Andrea, Palazzetti, Federico

For the prototypical diatomic-molecule - diatomic molecule interactions H2-HX and H2-X2, where X = F, Cl, Br, quantum-chemical ab initio calculations are carried out on grids of the configuration space, which permit a spherical-harmonics representati

Externí odkaz: http://arxiv.org/abs/1705.02661

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