Nonempirical study of the structure force field and vibrational spectrum of LiClO3 molecule

Geometrical structure and vibrational spectrum of LiClO3 molecule have been studied by the Hartree-Fock-Roothane and configurational interaction methods, making allowance for single and double excitations and Davidson's correction for quarter excitations. Nonempirical strength field of the molecule has been refined by the scaling method. The reference of certain bands observed in IR spectra of matrix isolated molecular forms occurring in vapors over lithium chlorate has been corrected. 18 refs.; 2 figs.; 4 tabs