화학공학소재연구정보센터
Chemical Physics Letters, Vol.706, 323-327, 2018
A new accurate potential energy surface for HeTiO system and rotational quenching of TiO due to He collisions
A new accurate ab initio potential energy surface (PES) of the HeTiO system is constructed. The multi-reference configuration interaction with the Davidson correction is used to obtain the energy points, and the neural network method is employed to fit the PES. State-to-state rotational quenching cross sections and rate coefficients are obtained over a wide range based on the PES. Wigner threshold law is proved to be valid in the ultralow energy regime. In comparison with He-3, He-4 is more efficient for the TiO molecule cooling process in the dominant transition j = 1 -> 0 due to the isotope effect. (C) 2018 Elsevier B.V. All rights reserved.