Green's Function Determination of Force Constants‐H2O as Example

摘要

AbstractTreating isotopically substituted molecule as a perturbed system, Green's function for the perturbation are constructed and related to the force field of vibration. By spectral representation, Green's function is diagonalized in the normal coordinates. Then transforming back to the Cartesian coordinates, the Cartesian force constants are generated without solving the secular equation directly. The relations between the internal force constants and the Cartesian force constants ate given and complete internal force field can be obtained. The results for H2O are discussed.