Related papers: Reaction Rate Constant for Radiative Association o…
We present calculated cross sections and rate coefficients for the formation of the dicarbon cation (C$_2^+$) by the radiative association process in collisions of a C$(^3P)$ atom and a C$^+(^2P^o)$ ion. Molecular structure calculations for…
In the present paper the problem of the radiative association of atoms of carbon C with electrons $e^{-}$ for kinetic temperatures $T_{c}$ of $100 < T_{c} < 3000$ K is considered. The calculation of the rate rate constant of the radiative…
A theoretical rate constant for the associative detachment reaction Rb($^{2}S$)$+$OH$^{-}$($^{1}\Sigma^{+}$)$\rightarrow \,$ RbOH($^{1}\Sigma^{+}$)$+\,e^{-}$ of 4$\,\times$10$^{-10}$cm$^{3}$s$^{-1}$ at 300 K has been calculated. This result…
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…
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…
We propose an efficient method to compute reaction rate constants of thermally activated processes occurring in many-body systems at finite temperature. The method consists in two steps: first, paths are sampled using a transition path…
Canonical instanton theory is known to overestimate the rate constant close to a system-dependent crossover temperature and is inapplicable above that temperature. We compare the accuracy of the reaction rate constants calculated using…
We present theoretical thermally-averaged rate constants for vibrational and rotational (de-)excitation of the H3+ ion by electron impact. The constants are calculated using the multi-channel quantum-defect approach. The calculation…
Light-assisted reactive collisions between laser-cooled Ba+ ions and Rb atoms were studied in an ion-atom hybrid trap. The reaction rate was found to strongly depend on the electronic state of the reaction partners with the largest rate…
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…
Our knowledge about the "cold" Universe often relies on molecular spectra. A general property of such spectra is that the energy level populations are rarely at local thermodynamic equilibrium. Solving the radiative transfer thus requires…
A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent…
Detailed quantum chemistry calculations within the multireference configuration interaction approximation with the Davidson correction (MRCI+Q) are presented using an aug-cc-pV6Z basis set, for the potential energy curves and transition…
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 dynamics of the reaction H + OH $\to$ O (3P) + H2 have been studied in a series of quasi-classical trajectory (QCT) calculations and transition state theory (TST) methods using high quality 3A' and 3A'' potential energy surfaces (PESs).…
A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate…
Accurate molecular data for the low-lying states of SiO are computed and used to calculate rate constants for radiative association of Si and O. Einstein A-coefficients are also calculated for transitions between all of the bound and…
Modern potential energy surfaces have shifted attention to molecular simulations of chemical reactions. While various methods can estimate rate constants for conformational transitions in molecular dynamics simulations, their applicability…
Modeling environments that are not in local thermal equilibrium, such as protoplanetary disks or planetary atmospheres, with molecular spectroscopic data from space telescopes requires knowledge of the rate coefficients of rovibrationally…
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…