相关论文: The low temperature D$^+$ + H$_2$ $\rightarrow$ HD…

Thermal rate coefficients for the astrochemical reaction C + CH$^+$ $\to$ C$_2^+$ + H were computed in the temperature range 20-300 K by using novel rate theory based on ring polymer molecular dynamics (RPMD) on a recently published…

Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are strongly affected by the simulation parameters. Here, for…

The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the two-channel roaming reaction H + MgH. Both reaction channels, tight and roaming, are explicitly considered. This is a pioneering attempt…

In a previous joint experimental and theoretical study of the barrierless chemical reaction C(1D) + H2 at low temperatures (300-50 K) [K. M. Hickson, J.-C. Loison, H. Guo, Y. V. Suleimanov, J. Phys. Chem. Lett., 2015, 6, 4194.], excellent…

We combined Moment Tensor Potential (MTP) and Ring Polymer Molecular Dynamics (RPMD) for calculating the thermal rate constants of the OH + HBr system. We used the active learning (AL) algorithm for constructing a training set during RPMD.…

We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to…

Temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K temperature range, i.e., from ultra-low to…

Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…

We use the time-independent quantum-mechanical formulation of reactive collisions in order to investigate the state-to-state $\mathrm{H}^+ + \mathrm{HD} \to \mathrm{D}^+ + \mathrm{H}_2$ chemical reaction. We compute cross sections for…

Accurately modeling gas-surface collision dynamics presents a great challenge for theory, especially in the low energy (or temperature) regime where quantum effects are important. Here, a path integral based non-equilibrium ring polymer…

Here we report the results of an experimental and theoretical study of the gas-phase reactions between O($^1$D) and H$_2$O and O($^1$D) and D$_2$O at room temperature and below. On the experimental side, the kinetics of these reactions have…

This Feature Article presents an overview of the current status of Ring Polymer Molecular Dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical…

The experimental determination of the reaction rate coefficients for production and destruction of $\text{HCN}^+$ and $\text{HNC}^+$ in collisions with $\text{H}_2$ is presented. A variable temperature 22 pole radio frequency ion trap was…

The ring polymer molecular dynamics (RPMD) rate theory is an efficient and accurate method for estimating rate coefficients of chemical reactions affected by nuclear quantum effects. The commonly used RPMD treatment of gas-phase bimolecular…

We present numerical results for rate coefficients of reaction and vibrational quenching in the collision of H with D$_2(v,j)$ at cold and ultracold temperatures. We explore both ortho-D$_2(j\!=\!0)$ and para-D$_2(j\!=\!1)$ for several…

We report quantum dynamics calculations of the O + OH -> H + O2 reaction on two different representations of the electronic ground state potential energy surface (PES) using a time-independent quantum formalism based on hyperspherical…

The accurate and efficient calculation of the rate coefficients of chemical reactions is a key issue in the research of chemical dynamics. In this work, by applying the dimension-free ultra-stable Cayley propagator, the thermal rate…

We report on a study of the exchange tunneling reaction D+HD$\rightarrow$D$_{2}$+H in a pure solid HD matrix and in a D$_{2}$ matrix with 0.23$\%$ HD admixture at temperatures between 130$\,$mK and 1.5$\,$K. We found that the exchange…

In this work, rate coefficients of four prototypical insertion reactions, X + H2 -- H + XH (X=C(1D), N(2D), O(1D), S(1D)) and associated isotope reactions are calculated based on ring polymer molecular dynamics (RPMD) with Cayley propagator…

The tunneling reaction H$_2$ + D$^-$ $\rightarrow$ HD + H$^-$ was studied in a recent experimental work at low temperatures (10, 19, and 23~K) by Endres {\it et al.}, Phys. Rev. A {\bf 95}, 022706 (2017). An upper limit of the rate…