Discovery of the acetyl cation, CH3CO+, in space and in the laboratory
J Cernicharo, C Cabezas, S Bailleux… - Astronomy & …, 2021 - aanda.org
Using the Yebes 40 m and IRAM 30 m radiotelescopes, we detected two series of
harmonically related lines in space that can be fitted to a symmetric rotor. The lines have …
harmonically related lines in space that can be fitted to a symmetric rotor. The lines have …
Adiabatic Trajectory Approximation: A New General Method in the Toolbox of Mixed Quantum/Classical Theory for Collisional Energy Transfer
A new version of the MQCT program is presented, which includes an important addition,
adiabatic trajectory approximation (AT-MQCT), in which the equations of motion for the …
adiabatic trajectory approximation (AT-MQCT), in which the equations of motion for the …
Rate coefficients for rotational state-to-state transitions in H2O+ H2O collisions for cometary and planetary applications, as predicted by mixed quantum-classical …
Aims. We present new calculations of collision cross sections for state-to-state transitions
between the rotational states in an H 2 O+ H 2 O system, which are used to generate a new …
between the rotational states in an H 2 O+ H 2 O system, which are used to generate a new …
Mixed Quantum/Classical Theory for Collisional Quenching of PAHs in the Interstellar Media
A computationally affordable methodology is developed to predict cross sections and rate
coefficients for collisional quenching and excitation of large molecules in space, such as …
coefficients for collisional quenching and excitation of large molecules in space, such as …
Improved temperature dependence of rate coefficients for rotational state-to-state transitions in H2O+ H2O collisions
Aims. We present an improved database of temperature-dependent rate coefficients for
rotational state-to-state transitions in H 2 O+ H 2 O collisions. The database includes 231 …
rotational state-to-state transitions in H 2 O+ H 2 O collisions. The database includes 231 …
Interaction of CH3CN and CH3NC with He: Potential Energy Surfaces and Low-Energy Scattering
M Ben Khalifa, PJ Dagdigian… - The Journal of Physical …, 2022 - ACS Publications
Several nitrogen-bearing molecules, such as methyl cyanide (or acetonitrile, CH3CN) and
methyl isocyanide (CH3NC) of interest here, have been observed in various astrophysical …
methyl isocyanide (CH3NC) of interest here, have been observed in various astrophysical …
Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor+ linear-rotor collisions and a case study of the ND 3+ D 2 system
The extension of mixed quantum/classical theory (MQCT) to describe collisional energy
transfer is developed for a symmetric-top-rotor+ linear-rotor system and is applied to ND3+ …
transfer is developed for a symmetric-top-rotor+ linear-rotor system and is applied to ND3+ …
Adiabatic Trajectory Approximation within the Framework of Mixed Quantum/Classical Theory
A hierarchy of approximate methods is proposed for solving the equations of motion within a
framework of the mixed quantum/classical theory (MQCT) of inelastic molecular collisions. Of …
framework of the mixed quantum/classical theory (MQCT) of inelastic molecular collisions. Of …
Chemical abundance gradients of organic molecules within a protostellar disk
LG Walls, MLR van't Hoff, EA Bergin - The Astrophysical Journal, 2024 - iopscience.iop.org
Observations of low-mass protostellar systems show evidence of rich, complex organic
chemistry. Their low luminosity, however, makes determining abundance distributions of …
chemistry. Their low luminosity, however, makes determining abundance distributions of …
Inelastic scattering of interstellar silyl cyanide (SiH3CN) by helium atoms : cross-sections and rate coefficients for A- and E-SiH3CN
Rotational inelastic scattering of silyl cyanide (SiH3CN) molecule with helium (He) atoms is
investigated. Three-dimensional potential energy surface (3D-PES) for the SiH3CN–He …
investigated. Three-dimensional potential energy surface (3D-PES) for the SiH3CN–He …