Kinetic Isotope Effect in Low-Energy Collisions between Hydrogen Isotopologues and Metastable Helium Atoms: Theoretical Calculations Including the Vibrational Excitation of the Molecule.

ABSTRACT: We present very accurate theoretical results of Penning ionization rate coefficients of the excited metastable helium atoms (⁴He(2³S) and ³He(2³S)) colliding with the hydrogen isotopologues (H₂, HD, D₂) in the ground and first excited rotational and vibrational states at subkelvin regime. The calculations are performed using the current best ab initio interaction energy surface, which takes into account the nonrigidity effects of the molecule. The results confirm a recently observed substantial quantum kinetic isotope effect (Nat. Chem. 2014, 6, 332-335) and reveal that the change of the rotational or vibrational state of the molecule can strongly enhance or suppress the reaction. Moreover, we demonstrate the m

SUBMITTER: Pawlak M 

PROVIDER: S-EPMC7877727 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature