Spectral Characteristics and Dissociation Characteristics of Monofluorodichloroethane Molecule in External Electric Field

doi:10.19596/j.cnki.1001-246x.8591

Abstract

Abstract:

Using density functional theory at B3LYP/6-311+G(d, p) level, the spectral characteristics and dissociation characteristics of (-0.05~0.05 a.u.) monofluorodichloroethane molecules under different applied electric fields are studied. It includes the ground state structure, total energy, dipole moment, highest occupied orbital energy level, lowest vacant orbital energy level, energy gap, infrared spectrum, Raman spectrum, UV-visible absorption spectrum and potential energy curve of between C and Cl bond under electric field. In the y-axis direction, with the increase of negative electric field, the distance between C atom and Cl nucleus increases, the highest occupied orbital energy level decreases, the total energy of the system, the lowest unoccupied orbital energy level and the energy gap increase first and then decrease, and the dipole moment decreases first and then increases. The applied electric field can affect the absorption intensity and absorption peak frequency of the infrared spectrum, Raman spectrum and UV-visible light absorption spectrum of monofluorodichloroethane. The infrared spectrum, Raman spectrum and UV-visible light absorption spectrum appear red shift or blue shift with the change of electric field. The barrier between C and Cl atoms gradually decreases with the increase of negative electric field and reaches -0.05 a.u. When C atom breaks with one of the Cl atoms, when a C—Cl bond in the molecule breaks, the applied strength is -0.04 a.u. When the electric field of, another C—Cl bond is broken, and the molecule is gradually dissociated under the electric field. The research results improve the theoretical data of the influence of external electric field on mono-fluorodichloroethane molecules.

Key words: monofluorodichloroethane, density functional theory, electric field, spectrum, dissociation characteristics

Qifan LIU, Haokui YAN, Abulimiti BUMALIYA, Mei XIANG, Huan AN, Jingyan ZHENG. Spectral Characteristics and Dissociation Characteristics of Monofluorodichloroethane Molecule in External Electric Field[J]. Chinese Journal of Computational Physics, 2023, 40(4): 453-460.

Figures/Tables 15

Table 1 Stable configuration parameters of HCFC-141B molecule calculated by different basis groups

Method	R_C—F/nm	R_C—Cl/nm
B3LYP/6-311+G (d, p)	0.136	0.180
MPW1PW91/6-311+G (d, p)	0.135	0.178
MPW1PW91/3-21G	0.136	0.187
BYV86/6-311++G (d, p)	0.137	0.181
Ref.[11]	0.134	0.177

Fig.1 The optimized HCFC-141B molecular stability structure

Fig.2 Molecular bond length varies with external electric field

Fig.3 The ground state charge distribution of a molecule varies with the external electric field

Fig.4 Variation of molecular dipole moment and the total molecular energy with external electric field

Fig.5 The variation of molecular energy level distribution and energy gap distribution with external electric field

Fig.6 Comparison between calculated value of molecular infrared spectrum and experimental value

Fig.7 IR spectrum 724 cm-1 absorption peak with the change of external electric field

Fig.8 IR spectrum 906 cm-1 absorption peak with the change of external electric field

Fig.9 Raman spectrum 3057.06、3132.98、3151.14 cm-1 absorption peak changes with negative external electric field

Fig.10 Raman spectrum 3057.06、3130.98、3151.14 cm-1 absorption peak changes with forward external electric field

Fig.11 The variation of UV-Vis spectral absorption peak with external electric field

Fig.12 The potential energy curve of 5C—8Cl bond varies with external electric field

Fig.13 Optimized structure of C2H3FCl radical

Fig.14 The potential energy curve of 5C—7Cl bond varies with external electric field

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