Molecular excitation in the interstellar medium: Recent advances in collisional, radiative, and chemical processes

E Roueff, F Lique - Chemical reviews, 2013 - ACS Publications
Our main knowledge about astrophysical environments relies on radiative spectra.
Absorption studies require background sources that are located hapharzadly in …

Recent advances in quantum theory on ro-vibrationally inelastic scattering

D Yang, H Guo, D Xie - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Molecular collisions are of fundamental importance in understanding intermolecular
interaction and dynamics. Its importance is accentuated in cold and ultra-cold collisions …

A general method for constructing multidimensional molecular potential energy surfaces from ab initio calculations

TS Ho, H Rabitz - The Journal of chemical physics, 1996 - pubs.aip.org
Important progress has been made in the construction of globally analytic potential energy
surfaces of, in particular, small molecules using ab initio quantum chemistry data in recent …

Global ab initio ground-state potential energy surface of N4

Y Paukku, KR Yang, Z Varga, DG Truhlar - The Journal of chemical …, 2013 - pubs.aip.org
We present a global ground-state potential energy surface for N 4 suitable for treating high-
energy vibrational-rotational energy transfer and collision-induced dissociation in N 2–N 2 …

Global fit of ab initio potential energy surfaces I. Triatomic systems

A Aguado, C Tablero, M Paniagua - Computer Physics Communications, 1998 - Elsevier
Global potential energy surface (PES) for molecular systems which fit ab initio data can be
obtained preserving the accuracy of the ab initio points. The global fitting technique is based …

Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO+ OH reaction

P Mazo-Sevillano, A Aguado, O Roncero - The Journal of Chemical …, 2021 - pubs.aip.org
A new potential energy surface (PES) and dynamical study of the reactive process of H 2
CO+ OH toward the formation of HCO+ H 2 O and HCOOH+ H are presented. In this work, a …

Low temperature reaction dynamics for CH 3 OH+ OH collisions on a new full dimensional potential energy surface

O Roncero, A Zanchet, A Aguado - Physical Chemistry Chemical …, 2018 - pubs.rsc.org
Is the rise of the rate constant measured in laval expansion experiments of OH with organic
molecules at low temperatures due to the reaction between the reactants or due to the …

Full-dimensional quantum wave packet study of rotationally inelastic transitions in H2+ H2 collision

S Ying Lin, H Guo - The Journal of chemical physics, 2002 - pubs.aip.org
We report full-dimensional accurate quantum dynamical calculations of the rotationally
inelastic collision: para-H2 (1 0, j1 0) para-H2 (2 0, j2 0)→ para-H2 (1 0, j1) para-H2 (2 0, j2) …

New Full-Dimensional Reactive Potential Energy Surface for the H4 System

Y Liu, PG Jambrina, JFE Croft… - Journal of Chemical …, 2024 - ACS Publications
As the most abundant molecule in the universe, collisions involving H2 have important
implications in astrochemistry. Collisions between hydrogen molecules also represent a …

Energy switching approach to potential surfaces: An accurate single‐valued function for the water molecule

AJC Varandas - The Journal of chemical physics, 1996 - pubs.aip.org
A novel scheme is suggested to construct a global potential energy surface by switching
between representations which are optimal for different energy regimes. The idea is …