Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material
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- 作者：Sü ; meyye Altü ; rk ; Davut Avcı ; davci@sakarya.edu.tr ; Ö ; mer Tamer ; Yusuf Atalay
- 关键词：4-Aminopyridinium monophthalate ; Vibrational frequencies ; UV&ndash ; vis absorption and fluorescence emission wavelengths ; FMO energies ; NLO ; TD/DFT levels
- 刊名：Computational and Theoretical Chemistry
- 出版年：2017
- 出版时间：15 January 2017
- 年：2017
- 卷：1100
- 期：Complete
- 页码：34-45
- 全文大小：763 K
- 卷排序：1100
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.