Abstract:
To provide analytical potential functions for possible mechanisms for
6,7LiD reactions with H
2O, 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.
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