화학공학소재연구정보센터
Chemical Physics Letters, Vol.429, No.1-3, 68-76, 2006
A morphed intermolecular bending potential of OC-HCl
A morphed intermolecular bending potential energy surface (PES) has been generated for the dimer OC-HCl. This morphed potential is determined from gas phase spectroscopic data and found to have a global minimum with a well depth of 694.9 cm(-1) and linear OC-HCl geometry having R-CM = 4.25 angstrom, theta(CO) = 180.0 degrees, theta(HCl) = 180.0 degrees, and phi = 0.0 degrees. The isomer CO-HCl is predicted with a well depth of 375.9 cm(-1) and geometry R-CM = 4.05 angstrom, theta(CO) = 0.0 degrees, theta(HCl) = 180.0 degrees, and phi = 0.0 degrees, which corresponds to a Delta E = 319.0 cm(-1) between these potential energy minima. (c) 2006 Elsevier B.V. All rights reserved.