Ring-Polymer Molecular Dynamics for the Prediction of Low-Temperature Rates: An Investigation of the C(1D) + H2 Reaction
Quantum mechanical calculations are important tools for predicting the rates of elementary
reactions, particularly for those involving hydrogen and at low temperatures where quantum …
reactions, particularly for those involving hydrogen and at low temperatures where quantum …
van der Waals interactions in bimolecular reactions
J Cao, F Li, W **a, W Bian - Chinese Journal of Chemical Physics, 2019 - pubs.aip.org
The van der Waals (vdW) interaction is very important in fields of physics, biology and
chemistry, and its role in reaction dynamics is an issue of great interest. In this review, we …
chemistry, and its role in reaction dynamics is an issue of great interest. In this review, we …
Conical intersection–regulated intermediates in bimolecular reactions: Insights from C(1D) + HD dynamics
Y Wu, J Cao, H Ma, C Zhang, W Bian… - Science …, 2019 - science.org
The importance of conical intersections (CIs) in electronically nonadiabatic processes is well
known, but their influence on adiabatic dynamics has been underestimated. Here, through …
known, but their influence on adiabatic dynamics has been underestimated. Here, through …
An experimental and theoretical investigation of the C (1 D)+ D 2 reaction
KM Hickson, YV Suleimanov - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
In a previous joint experimental and theoretical study of the barrierless chemical reaction C
(1D)+ H2 at low temperatures (300–50 K)[KM Hickson, J.-C. Loison, H. Guo and YV …
(1D)+ H2 at low temperatures (300–50 K)[KM Hickson, J.-C. Loison, H. Guo and YV …
Dynamical importance of van der Waals saddle and excited potential surface in C(1D)+D2 complex-forming reaction
Encouraged by recent advances in revealing significant effects of van der Waals wells on
reaction dynamics, many people assume that van der Waals wells are inevitable in chemical …
reaction dynamics, many people assume that van der Waals wells are inevitable in chemical …
Time-dependent quantum mechanical wave packet dynamics
N Sathyamurthy, S Mahapatra - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Starting from a model study of the collinear (H, H2) exchange reaction in 1959, the time-
dependent quantum mechanical wave packet (TDQMWP) method has come a long way in …
dependent quantum mechanical wave packet (TDQMWP) method has come a long way in …
The dynamics of the C (1D)+ H2/D2/HD reactions at low temperature
We present results of a theoretical investigation on the dynamics of the C (1 D)+ H 2 reaction
and the corresponding isotopic variants in which the carbon atom collides either with D 2 or …
and the corresponding isotopic variants in which the carbon atom collides either with D 2 or …
Dynamics and kinetics of the Si (1 D)+ H 2/D 2 reactions on a new global ab initio potential energy surface
Recent studies on the exothermic complex-forming reactions have improved our
understanding of complex-forming reactions greatly, however, so far a similar level of study …
understanding of complex-forming reactions greatly, however, so far a similar level of study …
Unveiling Quantum Interference in the D+ + H2 Nonadiabatic Reaction Dynamics at Low Collision Energies
Y Mao, Z Yang, B Buren, M Chen - The Journal of Physical …, 2024 - ACS Publications
Fully converged nonadiabatic dynamics calculations of the D++ H2→ H++ HD reaction are
performed at low temperatures using the time-dependent wave packet approach based on a …
performed at low temperatures using the time-dependent wave packet approach based on a …
Quantum interference in the mechanism of H+ LiH+→ H 2+ Li+ reaction dynamics
In this work, the detailed reaction mechanism of the astrochemically relevant exoergic and
barrierless H+ LiH+→ H2+ Li+ reaction is investigated by both time-dependent wave packet …
barrierless H+ LiH+→ H2+ Li+ reaction is investigated by both time-dependent wave packet …