Predicted properties of the CO–HF isomer using a six-dimensional morphed potential

Abstract

A recently generated six-dimensional vibrationally-complete compound-model morphed (CMM-RS) potential for the pairwise interaction between OC and HF is used to predict spectroscopic and other properties of the isomer CO–HF. The equilibrium dissociation energy and internuclear diatomic center-of-mass center-of-mass distances are evaluated respectively as De=643(10)cm−1 and Re=3.442(2)Å with an energy difference ΔE between the OC–HF and CO–HF minima in the potential energy surface of 667(10)cm−1. The CO–HF isomer is also predicted to have a local minimum state with dissociation energy D0=310.5(50)cm−1 which corresponds to 432(10)cm−1 above the ground state of OC–HF. Band origins for its fundamental vibrations are predicted to be: ν1=3938.85(100)cm−1, ν2=2134.52(100)cm−1, ν3=80.56(100)cm−1, ν41=205.65(100)cm−1, and ν51=39.55(100)cm−1 and can be compared with currently available data from matrix isolation and other spectroscopic techniques. Such predictions will also facilitate future gas phase spectroscopic investigations of the CO–HF isomeric species and ultimately critical evaluation of the predictive capabilities of the available CMM-RS potential as well as those of previously published ab initio potentials.