相关论文: Thermal Rate Coefficients for the Astrochemical Pr…

The reaction between D$^+$ and H$_2$ plays an important role in astrochemistry at low temperatures and also serves as a prototype for simple ion-molecule reaction. Its ground $\tilde{X}~^1A^{\prime}$ state has a very small thermodynamic…

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…

We have incorporated our experimentally derived thermal rate coefficients for C + H$_3^+$ forming CH$^+$ and CH$_2^+$ into a commonly used astrochemical model. We find that the Arrhenius-Kooij equation typically used in chemical models does…

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…

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…

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.…

Rate coefficients have been measured for the reaction of CH radicals with formaldehyde, CH$_{2}$O, over the temperature range 31 - 133 K using a pulsed Laval nozzle apparatus combined with pulsed laser photolysis and laser induced…

We propose a methodology for fully automated calculation of thermal rate coefficients of gas phase chemical reactions, which is based on combining the ring polymer molecular dynamics (RPMD) with the machine-learning interatomic potentials…

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 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…

Our current understanding of interstellar carbon fractionation hinges on the interpretation of astrochemical kinetic models. Yet, the various reactions included carry large uncertainties in their (estimated) rate coefficients, notably those…

We have investigated the chemistry of ${\rm C + H_3^+}$ forming CH$^+$, CH$_2^+$, and CH$_3^+$. These reactions are believed to be some of the key gas-phase astrochemical processes initiating the formation of organic molecules in molecular…

The temperature dependence of the rate of the reaction CH_4+H \to CH_3+H_2 is studied using classical collision theory with a temperature-dependent effective potential derived from a path integral analysis. Analytical expressions are…

The temperature dependence of the thermal rate constant for the reaction Cl($^2$P) + CH$_4$ $\rightarrow$ CH$_3$ + HCl is calculated using a Gaussian Process machine learning (ML) approach to train on and predict thermal rate constants over…

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…

Cross sections and rate coefficients for rovibronic excitation of the CH$^+$ ion by electron impact and dissociative recombination of CH$^+$ with electrons are evaluated using a theoretical approach combining an R-matrix method and…

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 revise the rates of reactions CH + S -> CS + H and C_2 + S -> CS + C, important CS formation routes in dark and diffuse warm gas. We performed ab initio calculations to characterize the main features of all the electronic states…

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…

Observations of CH$^+$ are used to trace the physical properties of diffuse clouds, but this requires an accurate understanding of the underlying CH$^+$ chemistry. Until this work, the most uncertain reaction in that chemistry was…