The Leiden Atomic and Molecular Database (LAMDA): Current status, recent updates, and future plans
FFS van der Tak, F Lique, A Faure, JH Black… - Atoms, 2020 - mdpi.com
The Leiden Atomic and Molecular Database (LAMDA) collects spectroscopic information
and collisional rate coefficients for molecules, atoms, and ions of astrophysical and …
and collisional rate coefficients for molecules, atoms, and ions of astrophysical and …
Hibridon: A program suite for time-independent non-reactive quantum scattering calculations
Hibridon is a program package to solve the close-coupled equations which occur in the time
independent quantum treatment of inelastic atomic and molecular collisions. Gas-phase …
independent quantum treatment of inelastic atomic and molecular collisions. Gas-phase …
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 …
Platinum, gold, and silver standards of intermolecular interaction energy calculations
M Kodrycka, K Patkowski - The Journal of Chemical Physics, 2019 - pubs.aip.org
High-accuracy noncovalent interaction energies are indispensable as data points for
potential energy surfaces and as benchmark values for improving and testing more …
potential energy surfaces and as benchmark values for improving and testing more …
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 …
Spectroscopy and scattering studies using interpolated ab initio potentials
E Quintas-Sánchez, R Dawes - Annual Review of Physical …, 2021 - annualreviews.org
The Born–Oppenheimer potential energy surface (PES) has come a long way since its
introduction in the 1920s, both conceptually and in predictive power for practical …
introduction in the 1920s, both conceptually and in predictive power for practical …
Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile–He complex
E Derbali, Y Ajili, B Mehnen, PS Żuchowski… - Physical Chemistry …, 2023 - pubs.rsc.org
Currently, the explicitly correlated coupled cluster method is used routinely to generate the
multi-dimensional potential energy surfaces (mD-PESs) of van der Waals complexes of …
multi-dimensional potential energy surfaces (mD-PESs) of van der Waals complexes of …
First close-coupling study of the excitation of a large cyclic molecule: collision of cC 5 H 6 with He
Recent astronomical observations revealed an increasing molecular complexity in the
interstellar medium through the detection of a series of large cyclic carbon species. To …
interstellar medium through the detection of a series of large cyclic carbon species. To …
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 …
Interaction of cyanogen (NCCN) with proton: A new ab initio potential energy surface
NCCNH+ is detected in interstellar medium recently. To characterize and study the collision
dynamics, a new global potential energy surface for the NCCNH+ system has been …
dynamics, a new global potential energy surface for the NCCNH+ system has been …