Related papers: Thermal Study of the X+YCl (X, Y=H, D) Reactions

The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was…

Quantum-mechanical close-coupling calculations for state-to-state cross sections and thermal rates are reported for H2+H2 collisions. Two recently developed potential energy surfaces (PES) for the H2-H2 system are applied, namely, the…

Globally accurate full-dimensional ground state potential energy surface (PES) for the Cl($^2$P) + XCl $\to$ HCl + Cl($^2$P) reaction, a prototypical heavy-light-heavy abstract reaction, is developed using permutation invariant polynomial…

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…

The hydrogen abstraction reaction between H and H$_2$S, yielding HS and H$_2$ as products, has been studied within the framework of interstellar surface chemistry. High-temperature rate constants up to 2000 K are calculated in the gas phase…

Quantum scattering calculations are reported for the H+HCl(v,j=0) and H+DCl(v,j=0) collisions for vibrational levels v=0-2 of the diatoms. Calculations were performed for incident kinetic energies in the range 10-7 to 10-1 eV, for total…

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…

Rotational transitions in molecular hydrogen collisions are computed. The two most recently developed potential energy surfaces for the H2-H2 system are used from the following works: 1) A.I. Boothroyd, P.G. Martin, W.J. Keogh, M.J.…

We construct the velocity map images of the proton transfer reaction between helium and molecular hydrogen ions H2+. We perform simulations of imaging experiments at one representative total collision energy taking into account the inherent…

Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…

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…

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).…

Cyclopentadiene (CPD) is an important intermediate in the combustion of fuel and the formation of aromatics. In the present study, the kinetics and thermodynamic properties for hydrogen abstraction and addition with CPD, and the related…

The cross-sections of proton-induced reactions on 184W at incident proton energy below 200MeV are calculated and analyzed including reaction cross-sections, elastic scattering angular distributions, energy spectra and double differential…

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 H+LiF(X 1Sigma+,v=0-2,j=0)-->HF(X 1Sigma+,v',j')+Li(2S) bimolecular process is investigated by means of quantum scattering calculations on the chemically accurate X 2A' LiHF potential energy surface of Aguado et al. [J. Chem. Phys. 119,…

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…

We have calculated quantum reactive and elastic cross-sections for D$^{+}+$ para-H$_2$($v$=0, $j$=0) $\rightarrow$ H$^+$ + HD collisons using the hyperspherical quantum reactive scattering method [Chem. Phys. Lett. 1990,169, 473]. The…

The breakup cross sections in the reaction $^6$He+$^{12}$C are calculated at about 40 MeV/nucleon using the high-energy approximation (HEA) and with the help of microscopic optical potentials (OP) of interaction with the target nucleus…

A microscopic calculation of the optical potential for nucleon-nucleus scattering has been performed by explicitly coupling the elastic channel to all the particle-hole (p-h) excitation states in the target and to all relevant pickup…