Potential Functions, Force Constants and Spectrum Constants for ^{6, 7}LiD Molecules

To provide analytical potential functions for possible mechanisms for ^6,7LiD reactions with H₂O, geometrical optimization of ⁶LiD and ⁷LiD molecules with B3LYP/6-311G (2df, pd) method was adopted. Then single-point energies at the same level were scanned, and electronic energies using nuclear motion effect corrected Born-Oppenheimer approximation were obtained. Diatomic molecule potentials manifestation of isotopic atomic mass difference was acquired using Murrell-Sorbie function. Force constants and spectrum constants by calculation are consistent basically with available experimental data.