Cross Sections For Kinetic Energies Research Articles

Collision-Induced Rotational Excitation of CO2 by N(4S) Atoms: A New Ab Initio Potential Energy Surface and Scattering Calculations.

Collisional excitations of CO2 molecules are significant to fully understand the physical and chemical processes of astrophysical and atmospheric environments. Rotational excitations of CO2 molecules induced by N(4S) atoms have been studied for the first time. First, we have computed a new highly accurate ab initio potential energy surface (PES) of a CO2-N(4S) van der Waals complex. The PES has been obtained by employing the partially spin-restricted coupled cluster with open-shell single, double, and perturbative triple excitation method with aug-cc-pVQZ basis sets. The full close-coupling calculations have been performed to compute cross sections for kinetic energies up to 800 cm-1. For all of the excitations, rotational cross sections exhibit an overall decrease with the increase of the energy gaps. Rate coefficients are calculated by averaging the cross sections over a Maxwell-Boltzmann distribution for temperatures ranging from 1 to 150 K. The trends in rate coefficients are in good agreement with those of similar collision systems. The decrease in energy gaps and the increase in temperature are the key factors to enhance the rate coefficients of CO2 excitation. Our study will be useful for accurately establishing the atmospheric model of terrestrial planets and determining the abundance of CO2 and N(4S) in space.

Elastic scattering of fast electrons and positrons by atoms

Elastic scattering of relativistic electrons and positrons by atoms is considered in the framework of the static field approximation. The scattering field is expressed as a sum of Yukawa terms to allow the use of various approximations. Accurate phase shifts have been computed by combining B\"uhring's power-series method with the WKB and Born approximations. This combined procedure allows the evaluation of differential cross sections for kinetic energies up to several tens of MeV. Numerical results are used to analyze the validity of several approximate methods, namely the first- and second-order Born approximations and the screened Mott formula, which are frequently adopted as the basis of multiple scattering theories and Monte Carlo simulations of electron and positron transport.