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1 0 0 0 OA 量子化学計算によるフェニルイソシアネート275 nm第一吸収帯の帰属
- 著者
- 長沼 優人 石橋 太祐 奥山 克彦
- 出版者
- 日本コンピュータ化学会
- 雑誌
- Journal of Computer Chemistry, Japan (ISSN:13471767)
- 巻号頁・発行日
- vol.20, no.4, pp.129-131, 2021 (Released:2022-03-17)
- 参考文献数
- 4
- 被引用文献数
- 1
Abstract: Electronic spectra for the first 275-nm absorption system of phenyl isocyanate observed in a room temperature and in a jet were assigned with an assistance of quantum-chemistry calculation. All vibronic bands in a jet were diffuse with a width of 18 cm−1, indicating the lower limit of the life time was 204 fs. A suitable pair of a theoretical method and a basis set was selected among combinations of B3LYP, CAM-B3LYP, and MP2 and 18 kinds of basis sets on the basis of molecular-orbital energies and the rotational constant spectroscopically observed. B3LYP/cc-pVTZ and B3YP/aug-cc-pVDZ gave us good results. Time-dependent calculation was performed by two pairs. It was found out that the 275-nm absorption system was assigned as the first ππ* and third excited state and that twonπ* states with a very small oscillator strength were lying in the infrared and visible region. The fast relaxation process observed in a jet was due to an internal conversion to two nπ* states.