Reconciling spectroscopy with dynamics in global potential energy surfaces: The case of the astrophysically relevant SiC2
CMR Rocha, H Linnartz, AJC Varandas - The Journal of Chemical …, 2022 - pubs.aip.org
SiC 2 is a fascinating molecule due to its unusual bonding and astrophysical importance. In
this work, we report the first global potential energy surface (PES) for ground-state SiC 2 …
this work, we report the first global potential energy surface (PES) for ground-state SiC 2 …
[HTML][HTML] A semi-empirical potential energy surface and line list for extending into the near-ultraviolet
Accurate reference spectroscopic information for the water molecule from the microwave to
the near-ultraviolet is of paramount importance in atmospheric research. A semi-empirical …
the near-ultraviolet is of paramount importance in atmospheric research. A semi-empirical …
Accurate CHIPR Potential Energy Surface for the Lowest Triplet State of C3
CMR Rocha, AJC Varandas - The Journal of Physical Chemistry …, 2019 - ACS Publications
We report the first global ab initio-based potential energy surface (PES) for ground-state
triplet C3 (3A′) based on accurate energies extrapolated to the complete basis set (CBS) …
triplet C3 (3A′) based on accurate energies extrapolated to the complete basis set (CBS) …
Multistate reactive molecular dynamics simulations of proton diffusion in water clusters and in the bulk
ZH Xu, M Meuwly - The Journal of Physical Chemistry B, 2019 - ACS Publications
The molecular mechanics with proton transfer (MMPT) force field is combined with multistate
adiabatic reactive molecular dynamics (MS-ARMD) to describe proton transport in the …
adiabatic reactive molecular dynamics (MS-ARMD) to describe proton transport in the …
A global CHIPR potential energy surface for ground-state C 3 H and exploratory dynamics studies of reaction C 2+ CH→ C 3+ H
CMR Rocha, AJC Varandas - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
A full-dimensional global potential-energy surface (PES) is first reported for ground-state
doublet C3H using the combined-hyperbolic-inverse-power-representation (CHIPR) method …
doublet C3H using the combined-hyperbolic-inverse-power-representation (CHIPR) method …
Theoretical studies of carbon isotopic fractionation in reactions of C with C2: dynamics, kinetics, and isotopologue equilibria
CMR Rocha, H Linnartz - Astronomy & Astrophysics, 2021 - aanda.org
Context. Our current understanding of interstellar carbon fractionation hinges on the
interpretation of astrochemical kinetic models. Yet, the various reactions included carry large …
interpretation of astrochemical kinetic models. Yet, the various reactions included carry large …
Difficulties and Virtues in Assessing the Potential Energy Surfaces of Carbon Clusters via DMBE Theory: Stationary Points of Cκ (κ = 2–10) at the Focal Point
CMR Rocha, J Li, AJC Varandas - The Journal of Physical …, 2019 - ACS Publications
The previously reported potential energy surfaces (PESs) of ground-state singlet C3 and
triplet C4 are here utilized as input for the construction of approximate cluster expansions for …
triplet C4 are here utilized as input for the construction of approximate cluster expansions for …
Bridging the gap between laboratory astrophysics and quantum chemistry: the concept of potential energy surfaces
CMR Rocha - Proceedings of the International Astronomical Union, 2019 - cambridge.org
An exotic molecular inventory exists in space. While some species have well-known
terrestrial analogs, others are very reactive and can hardly survive in the laboratory timely to …
terrestrial analogs, others are very reactive and can hardly survive in the laboratory timely to …
A global line list for HDO between 0 and 35000 cm− 1 constructed using multiphoton spectra
NF Zobov, MA Koshelev, DS Makarov… - Journal of Quantitative …, 2021 - Elsevier
Multiphoton spectroscopy of monodeuterated water is employed to determine more than 210
new energy levels of HDO in the 25 000–35 000 cm− 1 region. These new empirical energy …
new energy levels of HDO in the 25 000–35 000 cm− 1 region. These new empirical energy …