Rotational excitation of C2(X1Σg+) by para- and ortho-H2

Abstract

A new four dimensional (4D) potential energy surface for the C₂(X¹Σ_g⁺)–H₂ van der Waals system is generated. The potential was obtained from a multi-reference internally contracted configuration-interaction method including the Davidson correction (MRCI+Q). The four atoms were described using the augmented correlation-consistent quadruple zeta (aug-cc-pVQZ) basis sets. Both molecules were treated as rigid rotors. Close-coupling calculations of the inelastic integral cross sections of C₂ in collisions with para-H₂(j_H2 = 0) and ortho-H₂(j_H2 = 1) were also carried out at low energies. After Boltzmann thermal averaging, rate coefficients were obtained for temperatures ranging from 5 to 100 K. The rate coefficients for collisions with ortho-H₂ are significantly larger than the rate coefficients for collisions with para-H₂.