Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material
文摘
The effects of different percentage of HF exchange in hybrid DFT levels were studied. The structural, spectroscopic, electronic and NLO parameters were evaluated in hybrid DFT levels. DFT computations were fulfilled to support experimental results. It is emerged that the η parameter is inversely proportional with the β and γ parameters. 4-APMP can provide the basis for future design of efficient NLO materials.