Effect of vibration on the linear and nonlinear optical properties of HF and (HF)2

摘要: Electronic and vibrational contributions to the linear nonlinear optical properties of HF dimer have been calculated for first time. The components are very significant with mechanical anharmonicity effects, as determined by perturbation‐theoretic formulas, playing a major role. We identify important anharmonic potential constants analyze validity, well possible extension, our theoretical treatment. Parallel computations, purposes comparison, also performed monomer.