Predicted properties of the CO-HF isomer using a six-dimensional morphed potential
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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 D e = 643(10) cm -1 and R e = 3.442(2) with an energy difference E 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 D 0 = 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: 1 = 3938.85(100) cm -1, 2 = 2134.52(100) cm -1, 3 = 80.56(100) cm -1, 41 = 205.65(100) cm -1, and 51 = 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. 2012 Elsevier B.V. All rights reserved.
