BASECOL2023 scientific content
ML Dubernet, C Boursier, O Denis-Alpizar… - Astronomy & …, 2024 - aanda.org
Context. The global context of making numerous data produced by researchers available
requires collecting and organising the data, assigning meaningful metadata, and presenting …
requires collecting and organising the data, assigning meaningful metadata, and presenting …
Quantum chemical exploration of the binding motifs and binding energies of neutral molecules, radicals and ions with small water clusters: characterisation and …
Accurate binding energies of molecules to water clusters are relevant for understanding
intermolecular interactions and various chemical applications. They enter models of …
intermolecular interactions and various chemical applications. They enter models of …
An efficient statistical method to compute molecular collisional rate coefficients
Our knowledge about the" cold" universe often relies on molecular spectra. A general
property of such spectra is that the energy level populations are rarely at local …
property of such spectra is that the energy level populations are rarely at local …
First quantum study of the rotational excitation of HCN by para-H2O: Convergence of quantum results, influence of the potential energy surface, and approximate rate …
ML Dubernet, E Quintas-Sánchez - Molecular Astrophysics, 2019 - Elsevier
The rotational excitation of HCN by H 2 O, the main perturber in cometary atmospheres, is
investigated using quantum methodologies. We provide approximate rotational de-excitation …
investigated using quantum methodologies. We provide approximate rotational de-excitation …
Hydrogen-Bonded π Complexes between Phosphaethyne and Hydrogen Chloride
J Jiang, B Lu, B Zhu, X Li, G Rauhut… - The Journal of Physical …, 2023 - ACS Publications
The highly labile complexes between phosphaethyne (HCP) and hydrogen chloride (HCl)
with 1: 1 and 1: 2 stoichiometries have been generated in Ar and N2 matrices at 10 K …
with 1: 1 and 1: 2 stoichiometries have been generated in Ar and N2 matrices at 10 K …
Rovibrational states calculations of the H 2 O–HCN heterodimer with the multiconfiguration time dependent Hartree method
HT Tela, E Quintas-Sánchez, ML Dubernet… - Physical Chemistry …, 2023 - pubs.rsc.org
Water and hydrogen cyanide are two of the most common species in space and the
atmosphere with the ability of binding to form dimers such as H2O–HCN. In the literature …
atmosphere with the ability of binding to form dimers such as H2O–HCN. In the literature …
An explicitly correlated six-dimensional potential energy surface for the SiCSi+ H 2 complex
LD Cabrera-González, D Páez-Hernández… - Physical Chemistry …, 2023 - pubs.rsc.org
The first six-dimensional potential energy surface (PES) for the SiCSi+ H2 complex is
presented in this work. This surface is developed from a large number of ab initio energies …
presented in this work. This surface is developed from a large number of ab initio energies …
Ab initio study of the O3–N2 complex: Potential energy surface and rovibrational states
YN Kalugina, O Egorov, A van der Avoird - The Journal of Chemical …, 2021 - pubs.aip.org
The formation and destruction of O 3 within the Chapman cycle occurs as a result of inelastic
collisions with a third body. Since N 2 is the most abundant atmospheric molecule, it can be …
collisions with a third body. Since N 2 is the most abundant atmospheric molecule, it can be …
BASECOL2023 Scientific Content
D Babikov - Astronomy & Astrophysics, 2024 - epublications.marquette.edu
Context. The global context of making numerous data produced by researchers available
requires collecting and organising the data, assigning meaningful metadata, and presenting …
requires collecting and organising the data, assigning meaningful metadata, and presenting …
Comparative Analysis of the Interaction Potentials of the Ozone Molecule with Atoms of Noble Gases: O3–Ar and O3–He Complexes
OV Egorov, AK Tretyakov - Russian Physics Journal, 2020 - Springer
The interaction energy of the ozone molecule with atoms of noble gases (Ar and He) is
analyzed. The coupled cluster methods CCSD (T) and CCSD (T)-F12 with orbital basis sets …
analyzed. The coupled cluster methods CCSD (T) and CCSD (T)-F12 with orbital basis sets …