화학공학소재연구정보센터
Journal of Chemical Physics, Vol.108, No.24, 10027-10032, 1998
Correction of repulsive potential energy surface for photodissociation of H2O in the (A)over-tilde state
We present in this paper the application of the IPSVD (inverse perturbation via singular value decomposition) method to correct repulsive potential energy surfaces (PES) for half-scattering problems by directly inverting the experimental spectroscopic data. Specifically in the present model study, we start from the ab initio PES of Engel, Schinke, and Staemmler for the excited A state and use the IPSVD method to correct the PES by directly inverting the measured absorption spectrum. The corrected mode PES can accurately reproduce the total absorption spectrum in photodissociation of H2O in the (A) over tilde state within the;energy range of our study. Our model study shows great promise for future application df the IPSVD method to correct multidimensional repulsive potential energy surfaces for half- and full-scattering problems.