Potential-energy functions for the ground states of CO2, CS2 and OCS, and dynamical calculations on the reaction O(1D)+ CS(1Σ+)→ S(1D)+ CO(1Σ+)

Abstract

Analytic potential-energy functions which reproduce spectroscopic data and dissociation limits have been constructed for the ground singlet state surfaces of CO₂, CS₂ and OCS using the many-body expansion method. The potentials have been refined by a least-squares criterion to reproduce the vibration frequencies of the molecules. The dynamics of the reaction O(¹D)+ CS(¹Σ⁺)→ S(¹D)+ CO(¹Σ⁺) have been studied using the classical trajectory method. The rate constant for the reaction can be represented by the Arrhenius form k(T)= 4.47 × 10^–11 exp (–Δ/kT) cm³ molecule^–1 s^–1 in the range from 300–800 K with Δ= 1.04 × 10^–21 J. The vibrational distribution of the product CO has been examined.