Related papers: Solvent reaction coordinate for an S$_N$2 reaction
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We develop a theoretical method for solving the quantum mechanical reactive scattering problem in the presence of external fields based on a hyperspherical coordinate description of the reaction complex combined with the total angular…
We report combined studies on the prototypical S(^1D_2) + H2 insertion reaction. Kinetics and crossed-beam experiments are performed in experimental conditions approaching the cold energy regime, yielding absolute rate coefficients down to…
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The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
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Rate constants for the potentially important interstellar N(4S) + CH(X2{\Pi}r) reaction have been measured in a continuous supersonic flow reactor over the range 56 K < T < 296 K using the relative rate technique employing both the N(4S) +…
We consider a class of nonequilibrium systems of interacting agents with pairwise interactions and quenched disorder in the dynamics featuring, in the thermodynamic limit, phase transitions. We provide conditions on the microscopic…
In this paper we develop a theory to calculate the solvent mediated interaction potential between solute particles dispersed in a solvent. The potential is a functional of the instantaneous distribution of solute particles and is expressed…
The mechanisms of nuclear transfer reactions are described for the transfer of two nucleons from one nucleus to another. Two-nucleon overlap functions are defined in various coordinate systems, and their transformation coefficients given…
Experimental measurements of electron transport properties of molecular junctions are often performed in solvents. Solvent-molecule coupling and physical properties of the solvent can be used as the external stimulus to control electric…
The classical equation of motion of a charged point particle, including its radiation reaction, is described by the Lorentz-Dirac equation. We found a new class of solutions that describe tunneling (in a completely classical context!). For…
Charge transfer in collisions of Na_n^+ cluster ions with Cs atoms is investigated theoretically in the microscopic framework of non-adiabatic quantum molecular dynamics. The competing reaction channels and related processes affecting the…
We present measurements of the charge-exchange reaction rate between neutral sodium (Na) and ionized calcium (\ce{Ca+}) in a hybrid atom-ion trap, which is comprised of a Na magneto-optical trap concentric with a linear Paul trap. Once the…
Radiation-reaction in the interaction of ultra-relativistic electrons with a strong external electromagnetic field is investigated using a kinetic approach in the weakly quantum regime ($\chi \lesssim 1$, with $\chi$ the electron quantum…
We present an explicit water molecular dynamics simulation of dilute solutions of model alkyltrimethylammonium surfactant ions (number of methylene groups in the tail is 3, 5, 8, 10, and 12) in mixture with NaF, NaCl, NaBr, and NaI salts,…
The reliability of the recently proposed natural orbital functional supplemented with second-order M{\o}ller-Plesset calculations, (NOF-MP2), has been assessed for the mechanistic studies of elementary reactions of transition metal…
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