Related papers: Reaction Dynamics for the [NNO] System from State-…
The kinetics and vibrational relaxation of the ${\rm N}(^4S) +{\rm O}_2(X^3\Sigma^-_g) \leftrightarrow {\rm O}(^3P) + {\rm NO}(X^2\Pi)$ reaction is investigated over a wide temperature range based on quasiclassical trajectory simulations on…
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 atom-exchange and atomization dissociation dynamics for the N($^4$S) + N$_2(^1 \Sigma_{\rm g}^+)$ reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global potential energy surface (PES) at the…
Accurate potential energy surfaces (PESs) have been determined for the $^3$A$'$ and $^3$A$''$ states of N$_2$O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q)…
The NH2 + O reaction represents a critical oxidation pathway in ammonia and hydrazine combustion, yet significant discrepancies persist in reported kinetics. Here, we generate a full-dimensional ground-state potential energy surface (PES)…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
This work aims to study the energy transfer and recombination processes in N$_{2}$$\left(^{1}\sum^{+}_{g}\right)$+N$\left(^{4}S_{u}\right)$ and O$_{2}$$\left(^{3}\sum^{+}_{g}\right)$+O$\left(^{3}P_{2}\right)$ chemical systems when the…
This work presents a detailed investigation of the energy transfer and dissociation mechanisms in $\text{N}_2(\text{X}^1\Sigma_g^+)$+$\text{O}({}^3\text{P})$ and $\text{NO}(\text{X}^2\Pi)$+$\text{N}({}^4\text{S})$ systems using…
In this paper, we present a method to generate state-resolved reaction cross sections in analytical form for rovibrational energy excitation and dissociation of a molecular gas. The method is applied to an ab initio database for the N2-N…
The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…
The reaction N(4S) + NO -> O(3P) + N2 plays a pivotal role in the conversion of atomic to molecular nitrogen in dense interstellar clouds and in the atmosphere. Here we report a joint experimental and computational investigation of the N +…
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…
We propose to couple a state-resolved rovibrational coarse-grain model to a stochastic particle method for simulating internal energy excitation and dissociation of a molecular gas. An existing coarse-grain model based on the NASA Ames ab…
We study $N$ run-and-tumble particles (RTPs) in one dimension interacting via a double-well potential $W(r)=-k_0 \, r^2/2+g \, r^4/4$, which is repulsive at short interparticle distance $r$ and attractive at large distance. At large time,…
We develop the formalism based on the S-matrix for $3 \to 3$ scattering to derive the direct three-body resonant radiative capture reaction rate. Within this formalism the states, which decay only/predominantly directly into three-body…
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…
An equivalence between non equilibrium steady states (NESS) driven by a time-independent force and stochastic pumps (SP) stirred by a time-varying conservative force is studied for general many-body diffusive systems. When the particle…
The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step closer towards a universal, "general purpose first principles…
We consider a stochastic energy exchange model that models the 1D microscopic heat conduction in the nonequilibrium setting. In this paper, we prove the existence and uniqueness of the nonequilibrium steady state (NESS) and, furthermore,…
In a proof-of-principle experiment, we demonstrate that metastable nitric oxide molecules, NO(a$^4\Pi_i$), generated inside a pulsed, supersonic beam, can be detected by reactive gas-phase collisions with electronically excited Li atoms in…