Quantum scattering calculations for rotational excitations of C3 by hydrogen atom: potential energy surfaces and rate coefficients

Abstract

Ab initio calculations are performed to determine new potential energy surfaces for the ground state and low-lying excited states of C3 induced by collision with atomic hydrogen. The calculations are performed using the multireference configuration interaction method including Davidson’s correction using aug-cc-pVQZ (augmented correlation consistent polarized valence quadruple zeta) basis sets. Nonadiabatic effects leading to avoided crossings are observed between ground and excited states. The computed points of the ground-state surface are fitted to an analytical form suitable for time-independent quantum scattering calculations of the state-to-state collisional cross sections. The close-coupling calculations are performed up to 1000 cm−1 . Resonances are observed at very low energies. Among all the rotational transitions, Δj = 2 is found to be predominant for excitation. After Boltzmann thermal averaging collisional cross sections, rate coefficients for rotational levels j = 0, 2, ..., 8 are obtained and discussed covering the temperature up to 100 K. The magnitude of the state-to-state excitation rate obtained is maximum for j = 0 → 2 transition and decrease for other higher excitations. The results computed in this work will be crucially required to accurately model the abundance of carbon trimer and its hydrocarbon form in space.