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

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.