Morphing a vibrationally-complete ground state potential for the hydrogen bond OC-HF Academic Article uri icon

abstract

  • A 6-dimensional vibrationally-complete compound-model morphed potential with radial shifting (CMM-RS) has been generated for the hydrogen-bonded dimer OC-HF. Four morphing parameters only are optimized correcting for inadequacies in the underlying ab initio potential. The morphing transformation utilized a rotationally resolved spectroscopic database composed of microwave and near infrared spectroscopic information. Band origin vibrational frequencies are fitted to an average standard deviation of 0.016 cm-1. The equilibrium rotational constant of OC-HF is determined to be Be = 3345.68(30) MHz, equilibrium center of mass CO to center of mass HF distance, Re = 3.598(1), and equilibrium dissociation energy De = 1310(10) cm-1. Ground state dissociation energy D0 = 742.5(50) cm-1, first order anharmonic constants and other properties of the complex are also evaluated. Characteristics of the CMM-RS potential can also be compared with predictions using previous ab initio potentials. Limitations of the morphing methodology and its potential applications are also discussed. 2011 Elsevier B.V. All rights reserved.

published proceedings

  • CHEMICAL PHYSICS

author list (cited authors)

  • Rivera-Rivera, L. A., Wang, Z., McElmurry, B. A., Lucchese, R. R., Bevan, J. W., & Kanschat, G.

citation count

  • 16

complete list of authors

  • Rivera-Rivera, Luis A||Wang, Zhongcheng||McElmurry, Blake A||Lucchese, Robert R||Bevan, John W||Kanschat, Guido

publication date

  • November 2011