Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron‐induced intramolecular proton transfer reactions in 8‐hydroxyquinoline

The optimum exponent α (αopt) value in 1s Gaussian type function (GTF) was analyzed to develop nuclear basis function for multicomponent quantum mechanics (MC_QM) calculations, in which nuclear quantum effects are directly included, on electronic excited state. We have demonstrated that the general...

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Veröffentlicht in:	International journal of quantum chemistry 2022-10, Vol.122 (19), p.n/a
Hauptverfasser:	Udagawa, Taro, Hattori, Ikumi, Kanematsu, Yusuke, Ishimoto, Takayoshi, Tachikawa, Masanori
Format:	Artikel
Sprache:	eng
Schlagworte:	Basis functions Chemistry Excitation Ground state Hydroxyquinoline Isotope effect Mathematical analysis Physical chemistry Protons Quantum mechanics Wave functions
Online-Zugang:	Volltext
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