相关论文: Solvent Effects on the Menshutkin Reaction
The reaction dynamics for the H + HeH$^+$ $\rightarrow$ He + H$_2^+$ reaction in its electronic ground state is investigated using two different representations of the potential energy surface (PES). The first uses a combined kernel and…
The application of an external, oriented electric field has emerged as an attractive technique for manipulating chemical reactions. Because most applications occur in solution, a theory of electric field catalysis requires treatment of the…
Solutions of {\it trans}$-$polyisoprene in cyclohexane are investigated in atomistic detail at different compositions at two different temperatures. We investigate the influence of polymer concentration on the dynamics of the solvent…
A study of a reacting boundary layer flow with heat transfer at conditions typical for configurations at elevated pressures has been performed using a set of direct numerical simulations. Effects of wall temperatures are investigated,…
We investigate the potential energy surfaces and activation energies for reactions between methyl halide molecules CH$_{3}X$ ($X$ = F, Cl, Br, I) and alkali-metal atoms $A$ ($A$ = Li, Na, K, Rb) using high-level {\it ab initio}…
Hydrotropes are substances consisting of amphiphilic molecules that are too small to self assemble in equilibrium structures in aqueous solutions, but can form dynamic molecular clusters H bonded with water molecules. Some hydrotropes, such…
Torsion-rotation transitions in molecules exhibiting hindered internal rotation possess enhanced sensitivities to a variation of the proton-to-electron mass ratio. This enhancement occurs due to a cancellation of energies associated with…
We aim to provide a systematic and quantitative description of the hydrogenation network connecting HCN and HNC to methylamine on interstellar water ices, while identifying dominant pathways and bottlenecks. To this end, we performed a…
The liquid-liquid equilibrium (LLE) curves have been determined for the 2-hydroxyl-benzaldehyde (salicylaldehyde, SAC) + CH$_3$(CH$_2$)$_n$CH$_3$ mixtures ($n$ = 5,6,7,8,9). The equilibrium temperatures were determined observing, by means…
Environmental molecular beam experiments are used to examine water interactions with liquid methanol films at temperatures from 170 K to 190 K. We find that water molecules with 0.32 eV incident kinetic energy are efficiently trapped by the…
We have performed experimental investigations of methanol formation via the reactions of low energy $CH_{3}^{+}$ ions with an amorphous solid water (ASW) surface around 10 K. A newly developed experimental apparatus enabled irradiation of…
To gain insight into the dynamics of the CN + C2H6 gas-phase reaction, quasi-classical trajectory (QCT) calculations were performed on a full-dimensional analytical potential energy surface. This reaction presents very high exothermicity,…
The 29 reactions linking carbon monosulfide (CS) to methyl mercaptan (CH3SH) via ten intermediate radicals and molecules have been characterized with relevance to surface chemistry in cold interstellar ices. More intermediate species than…
The reaction between the amidogen, NH, radical and the ethyl, C2H5, radical has been investigated by performing electronic structure calculations of the underlying doublet potential energy surface. Rate coefficients and product branching…
Reaction probabilities as a function of total angular momentum and the resulting reaction cross-sections for the collision of open shell S($^1$D) atoms with para-hydrogen have been calculated in the kinetic energy range 0.09--10 meV (1--120…
Organosulfur species are potential major carriers of sulfur in the interstellar medium, as well as interesting ingredients in prebiotic chemistry. The most fundamental question regarding these species is under which conditions they reside…
We analyze the reaction dynamics of central Pb+Pb collisions at 160 GeV/nucleon. First we estimate the energy density pile-up at mid-rapidity and calculate its excitation function: The energy density is decomposed into hadronic and partonic…
The kinetics of MgO$^+$ + CH$_4$ was studied experimentally using the variable ion source, temperature adjustable selected ion flow tube (VISTA-SIFT) apparatus from 300 $-$ 600 K and computationally by running and analyzing reactive…
Proton-${}^3$H elastic scattering and charge-exchange reaction ${}^3$H$(p,n){}^3$He in the energy regime above four-nucleon breakup threshold are described in the momentum-space transition operator framework. Fully converged results are…
Methyl cyanide is one of the simplest interstellar complex organic molecules, widely detected in young solar analogues, shocked regions, protoplanetary disks and comets. CH3CN can be considered a key species to explore the chemical…