Spectra and photodissociation dynamics of Freon C sub( 2) Cl sub( 2) F sub( 4)

The molecular structure optimization of Freon C sub( 2)Cl sub( 2)F sub( 4)(F-114) and infrared (IR) spectra were obtained by density functional theory (B3LYP/6-31G++ (d , p)) calculations, and the calculated IR spectra are in good agreement with experimental results. Additionally ,the excited state...

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Published inNanjing Xinxi Gongcheng Daxue Xuebao Vol. 8; no. 2; p. 181
Main Authors He, Zhongfu, Li, Linghao, Liu, Yuzhu, Luo, Lihai, Wang, Yali, Qin, Chaochao
Format Journal Article
LanguageEnglish
Published 01.01.2016
Subjects
Bonding
Dynamics
Excitation
Freon
Infrared spectroscopy
Mathematical analysis
Photodissociation
Spectra
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Summary:The molecular structure optimization of Freon C sub( 2)Cl sub( 2)F sub( 4)(F-114) and infrared (IR) spectra were obtained by density functional theory (B3LYP/6-31G++ (d , p)) calculations, and the calculated IR spectra are in good agreement with experimental results. Additionally ,the excited state and low ionic excited states of Freon C sub( 2)Cl sub( 2)F sub( 4) were calculated by performing ab initio calculations with CIS method. The obtained bond length, bond angle and dihedral angle for the low molecular excited states are compared and analyzed. Meanwhile, UV-V is spectra and molecular frontier orbits for the C sub( 2)Cl sub( 2)F sub( 4) are obtained. Finally, the photodissociation dynamics of the low ionic excited states of the ionic cation C sub( 2)Cl sub( 2)F super( +) sub( 4) are discussed.
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ISSN:1674-7070
DOI:10.13878/j.cnki.jnuist.2016.02.012