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
ISSN:1347176713473824
NCID:AA11657986
Description
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
Full-Text

http://libir.josai.ac.jp/il/user_contents/02/G0000284repository/pdf/JOS-jccj.2015-0061.pdf

Number of accesses :  

Other information