Alignment and chirality in gaseous flows

A Lombardi, GS Maciel, F Palazzetti… - Journal of the Vacuum …, 2010 - jstage.jst.go.jp
Advances in experimental vacuum technology allow the generation of molecular beams
containing oriented molecules. We will focus our review on the so-called collisional …

Coupled 3D (J ≥ 0) Time-Dependent Wave Packet Calculation for the F + H2 Reaction on Accurate Ab Initio Multi-State Diabatic Potential Energy Surfaces

K Naskar, S Mukherjee, S Ghosh… - The Journal of Physical …, 2024 - ACS Publications
We had calculated adiabatic potential energy surfaces (PESs), nonadiabatic, and spin–orbit
(SO) coupling terms among the lowest three electronic states (12A′, 22A′, and 12A ″) of …

Importance of long-range interactions in chemical reactions at cold and ultracold temperatures

PF Weck, N Balakrishnan - International Reviews in Physical …, 2006 - Taylor & Francis
We review the recent progress achieved in the theoretical description of chemical reactions
at low temperatures. In particular, we discuss the crucial role played by the van der Waals …

Benchmark rate constants by the hyperquantization algorithm. The F+ H2 reaction for various potential energy surfaces: features of the entrance channel and of the …

V Aquilanti, S Cavalli, D De Fazio, A Volpi, A Aguilar… - Chemical Physics, 2005 - Elsevier
In this work, we present quantum-mechanical rate constants for the prototypical reaction F
(2P3/2)+ H2 (v= 0, j= 0,…, 5)→ HF (v′, j′)+ H for temperatures ranging from∼ 10 up to …

An accurate potential energy surface for the F+ H2→ HF+ H reaction by the coupled-cluster method

J Chen, Z Sun, DH Zhang - The Journal of Chemical Physics, 2015 - pubs.aip.org
A three dimensional potential energy surface for the F+ H 2→ HF+ H reaction has been
computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and …

Exact activation energies and phenomenological description of quantum tunneling for model potential energy surfaces. The F+ H2 reaction at low temperature

V Aquilanti, KC Mundim, S Cavalli, D De Fazio… - Chemical Physics, 2012 - Elsevier
Activation energies Ea calculated as the negative of the logarithmic derivatives of rate
constants with respect to the inverse of absolute temperature T, are presented for three …

Theoretical reaction kinetics astride the transition between moderate and deep tunneling regimes: the F+ HD case

S Cavalli, V Aquilanti, KC Mundim… - The Journal of Physical …, 2014 - ACS Publications
For the reaction between F and HD, giving HF+ D and DF+ H, the rate constants, obtained
from rigorous quantum scattering calculations at temperatures ranging from 350 K down to …

Lifetime of reactive scattering resonances: Q-matrix analysis and angular momentum dependence for the reaction by the hyperquantization algorithm

V Aquilanti, S Cavalli, A Simoni, A Aguilar… - The Journal of …, 2004 - pubs.aip.org
We report a study on the behavior with total angular momentum J of several resonances
occurring at collision energies below or slightly above the reaction barrier in the F+ H 2→ …

[HTML][HTML] Communication: Non-adiabatic coupling and resonances in the F+ H2 reaction at low energies

F Lique, G Li, HJ Werner, MH Alexander - The Journal of chemical …, 2011 - pubs.aip.org
Quantum reactive scattering calculations on accurate potential energy surfaces predict that
at energies below∼ 5 meV, the reaction of F atoms with H 2 is dominated by the Born …

The origin of chiral discrimination: supersonic molecular beam experiments and molecular dynamics simulations of collisional mechanisms

V Aquilanti, G Grossi, A Lombardi, GS Maciel… - Physica …, 2008 - iopscience.iop.org
The target of the present paper is the study of chirality effects in molecular dynamics from
both a theoretical and an experimental point of view under the hypothesis of a molecular …