Physical Properties of Freon F-22 in External Electric Field

doi:10.3969/j.cnki.jdxb.2018.02.007

Abstract

Abstract:

Density Functional Theory with LSDA/6-31+G(d,p) method is applied to study the total energy,frontier orbital,energy gap,potential energy and the excited state changes of the _CHF2Cl molecules in the external electric field.The calculation results show that the total energy of the molecule will decreases,the bond length of C—Cl decreases,the electric dipole moment increases,the energy gap decreases,the potential energy decline with the increase of y axis positive electric field.It indicates that the molecule is more likely to be excited in a large electric field.And the excitation energy is a reflection,the excitation energy of molecular can be reduced with the increase of the electric field.With the increase of the external electric field,the UV-visible spectrum of molecules moves to redshift.

Key words: CHF₂Cl, Density Functional Theory, external electric field, degradation

GUAN Yue,QIN Yushuang,LIU Bohan. Physical Properties of Freon F-22 in External Electric Field[J]. Journal of Jishou University（Natural Sciences Edition), DOI: 10.3969/j.cnki.jdxb.2018.02.007.

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