Phenomenological determination of the isomerization transition state energy of carbonyl sulfide

Abstract

Signatures of excited-state quantum phase transitions in the bending degree of freedom of triatomic systems that undergo an isomerization reaction have been recently evinced. In this work, we study the carbonyl sulfide bending motion using an effective Hamiltonian within the two-dimensional limit of the vibron model framework, which hasbeenshowntoaccuratelydescribecritical phenomena in molecular bending spectra within experimental precision. To estimate the transition state energy barrier, we propose an improvement to a phenomenological formula proposed by Baraban et al. [Science 350, 1338–1342 (2015)], introducing a new term to capture the anharmonicity change that characterizes quasilinear molecules.