Ab initio potential energy surfaces of C3 collision with proton and quantum dynamics of rotational transition

Abstract

New ab initio potential energy surfaces have been generated for the ground state and low-lying excited states of the H+ + C3 system using the multireference configuration interaction (MRCI) method with Dunning’s augmented correlation consistent polarized valence quadruple-zeta (aug-cc-pVQZ) basis sets. The ground state and low-lying excited states show avoided crossing, indicating nonadiabatic coupling. The anisotropy of the ground-state surface has been analyzed by computing the multipolar expansion coefficients with the frozen C−C equilibrium bond length. The asymptotic potential has been merged with the interaction potential by spline fit. This potential is then used in the full close coupling calculations of rotational excitation in C3 collision with the proton for rotational levels j = 0, 2, 4, 6, 8 at very low collision energy. By averaging the cross sections over a Boltzmann distribution of velocities of the incoming atom, we obtain and discuss corresponding rate coefficients of C3 collision with the proton in the interstellar medium.