화학공학소재연구정보센터
Chemical Physics Letters, Vol.533, 6-9, 2012
Temperature dependence of rotational excitation rate coefficients of C2H- in collision with He
From a new two-dimensional Potential Energy Surface (PES), rotational excitation of the C2H (X-1 Sigma(+)) anion by collision with He is investigated. PES is obtained in the supermolecular approach based on a single and double-excitation coupled cluster method with perturbative contributions from triple excitations (CCSD(T)). Fully-quantum close-coupling calculations of inelastic integral cross sections are done on a grid of collision energies large enough to insure converged state-to-state rate coefficients for the 13 first rotational levels of C2H and temperatures ranging from 5 to 100 K. For this collisional system, rate coefficients exhibit a strong propensity in favor of even Delta N transitions. (C) 2012 Elsevier B. V. All rights reserved.