A global three-dimensional potential energy surface for HOCl (K. A. Peterson, S. Skokov, J. M. Bowman, J. Chem. Phys., accepted) is corrected to exactly reproduce experimental vibrational energies for 22 known bound states and rotational constants for 9 low energy states of HOCl. The ab initio potential is first 'morpthed' by means of coordinate scaling to improve its accuracy. Then a small correction potential is obtained by inverse perturbation via singular value decomposition method [Q. Wu and J. Z. H. Zhang, Chem. Phys. Lett. 252 (1996) 195]. The correction potential, expanded in the truncated basis set of distributed gaussian functions, is an analytical function of the coordinates.
Revised: June 24, 2001 |
Published: October 29, 1999
Citation
Skokov S., K.A. Peterson, and J.M. Bowman. 1999.Perturbative inversion of the HOCl potential energy surface via singular value decomposition.Chemical Physics Letters 312, no. 5-6:494-502.PNNL-SA-32989.