화학공학소재연구정보센터
Chemical Physics Letters, Vol.460, No.1-3, 31-36, 2008
Potential energy surface for the C-2(X-1 Sigma(+)(g))+He(S-1) system: Application to the rotationally inelastic scattering of C-2 in collisions with He
A new two-dimensional potential energy surface (2D-PES) for the interaction of He(S-1) with the C-2(X-1 Sigma(+)(g)) molecule in its ground state is computed using multireference internally contracted configuration-interaction (MRCI) including Davidson correction (+Q) and the augmented correlation-consistent valence quadruple-zeta (aug-cc-pVQZ) basis set of Dunning. The C-2(X-1 Sigma(+)(g)) bond length was fixed at the experimental equilibrium distance. Rotationally inelastic scattering cross sections are computed using close-coupling (CC) method. The corresponding rate coefficients for the rotational transitions up to j = 20 are calculated for the temperatures 5 <= T <= 300 K. (C) 2008 Elsevier B. V. All rights reserved.