Journal Article TD DFT法によるOHBAの吸光・発光スペクトルの理論的研究
TD DFTホウ ニヨル OHBA ノ キュウコウ ハッコウ スペクトル ノ リロンテキ ケンキュウ
TD DFT Study of Intramolecular Proton Transfer by Absorption And Emission Spectra of o-Hydroxybenzaldehyde

新井, 健文  ,  長岡, 伸一  ,  長嶋, 雲兵  ,  寺前, 裕之

14 ( 6 )  , pp.209 - 210 , 2016-01 , 日本コンピュータ化学会
We have studied the first excited state of o-hydoroxybenzaldehyde with TD DFT calculations. We have attempted systematic calculations to select a proper functional to describe the correlation between the absorption and emission spectra and the Hammett's σ values. The results with XAB95 functional are considered to be near the experimental results of the emission spectra.
日本コンピュータ化学会2015 秋季年会精選論文特集号。出版社版は「J-STAGE」で公開

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