STUDIES OF VIBRATIONAL EXCITED-STATES FOR MOLECULES (HOCL)-CL-35, (HOCL)-CL-37, (DOCL)-CL-35 AND (DOCL)-CL-37

In the present paper, the spectra of vibrational excited states for mo lecules ((HOCl)-Cl-35, (HOCl)-Cl-37, (DOCl)-Cl-35 and (DOCl)-Cl-37) ha ve been calculated using self consistent field configuation interactio n (SCF - CI) approach. In these molecules ((HOCl)-Cl-37, (DOCl)-Cl-35 and (DOCl)-Cl-37), the frequency shifts relative to HOCl species have been calculated out. These theoretical values is in agreement with obs erved values. From these calculated values on the vibratonal excited s tates of molecules (HOCl)-Cl-35, (HOCl)-Cl-37, (DOCl)-Cl-35 and (DOCl) -Cl-37, some unobserved vibrational excited states and their isotopic effects have been predicted based on the new potential energy surface of HOCl molecule.