Journal of Jilin University Science Edition
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BAO Jie, OU Renxia
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Abstract: Using the method of density functional B3LYP, we optimized the ground state stable geometries of the gas phase alanine (Ala) molecules and charged ions at the level of 6-311++G(-d,p-) basis set. The method of time dependent density functional theory (TD-DFT) was used to study the low excited state properties of the gas phase Ala molecules and ions. The results show that the bond length gradually decreases, the excitation energy of the first excited state decreases, the fluorescence wavelength increase sharply, and the number of electronic transition orbit of S6 increases with the increases of the number of electrons obtained by molecules.
Key words: transition, alanine molecule; ion; low excited state; orbital 
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BAO Jie, OU Renxia. Characteristics of Ala Molecule and Ions in Low Excited States[J].Journal of Jilin University Science Edition, 2018, 56(2): 402-406.
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http://xuebao.jlu.edu.cn/lxb/EN/Y2018/V56/I2/402
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