Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions

V Aquilanti, ND Coutinho… - … Transactions of the …, 2017 - royalsocietypublishing.org
This article surveys the empirical information which originated both by laboratory
experiments and by computational simulations, and expands previous understanding of the …

Temperature dependence of rate processes beyond Arrhenius and Eyring: Activation and Transitivity

VH Carvalho-Silva, ND Coutinho, V Aquilanti - Frontiers in chemistry, 2019 - frontiersin.org
Advances in the understanding of the dependence of reaction rates from temperature, as
motivated from progress in experiments and theoretical tools (eg, molecular dynamics), are …

The role of precursor states in the stereo-dynamics of elementary processes

S Falcinelli, D Cappelletti, F Vecchiocattivi… - Physical Chemistry …, 2023 - pubs.rsc.org
The present perspective review focuses on the role of the precursor state, controlling the
dynamical evolution of elementary processes, whose structure and stability are often difficult …

[HTML][HTML] Uniform description of non-Arrhenius temperature dependence of reaction rates, and a heuristic criterion for quantum tunneling vs classical non-extensive …

VHC Silva, V Aquilanti, HCB de Oliveira… - Chemical Physics …, 2013 - Elsevier
To account for frequently documented low-temperature deviations from Arrhenius rate law,
the proposed expansion of inverse activation energy against inverse temperature is shown …

Deformed transition‐state theory: Deviation from A rrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime

VH Carvalho‐Silva, V Aquilanti… - Journal of …, 2017 - Wiley Online Library
A formulation is presented for the application of tools from quantum chemistry and transition‐
state theory to phenomenologically cover cases where reaction rates deviate from Arrhenius …

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 …

Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born–Oppenheimer Molecular Dynamics for OH + HBr

ND Coutinho, V Aquilanti, VHC Silva… - The Journal of …, 2016 - ACS Publications
Among four-atom processes, the reaction OH+ HBr→ H2O+ Br is one of the most studied
experimentally: its kinetics has manifested an unusual anti-Arrhenius behavior, namely, a …

The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy …

D De Fazio, M de Castro-Vitores, A Aguado… - The Journal of …, 2012 - pubs.aip.org
The He + |${\rm H}_2^+$|H2+ → HeH+ + H reaction: Ab initio studies of the potential energy
surface, benchmark time-independent quantum dynamics in an extended energy range and …

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 …