Dissociation and excitation properties of 5<bold>-</bold>bromo<bold>-</bold>2<bold>-</bold>fluoronitrobenzene molecule under external electric field

ZHANG Min; QIN Chen

doi:10.3969/j.issn.1007-5461.2025.03.002

Chinese Journal of Quantum Electronics, Volume. 42, Issue 3, 304(2025)

Dissociation and excitation properties of 5-bromo-2-fluoronitrobenzene molecule under external electric field

ZHANG Min and QIN Chen

Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics andElectronic Engineering, Xinjiang Normal University, Urumqi 830054, China

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Figures & Tables(8)

Fig. 1. Stabilized configuration of the 5Br2FNB molecule (Arrows indicate the direction of the external electric field)

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Fig. 2. Variation of NBO charge (a) and electron cloud (b) of 5Br2FNB molecule with external electric field intensities

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Fig. 3. Variation of the highest occupied molecular orbital energy $E$ _H, lowest unoccupied molecular orbital energy $E$ _L, and energy gap $E$ _G of 5Br2FNB molecule with external electric field intensities

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Fig. 4. Potential energy curves of C(5)-Br(10) bond in 5Br2FNB molecule under different external electric field intensities

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Fig. 5. Variation of excitation energy of 5Br2FNB molecule with external electric field intensities

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Fig. 6. The hole&electron diagram, Chole&Cele diagram and $S_{r}$ diagram of the S₁ state of 5Br2FNB molecule

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Table 1. Variation of bond length, total energy, and electric dipole moment of 5Br2FNB molecule with external electric field intensities

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Table 1. Variation of bond length, total energy, and electric dipole moment of 5Br2FNB molecule with external electric field intensities

F/arb. units	$R$ /nm	$E$ /eV	$μ$ /Debye
0	0.191022	-84614.10437	4.559474
0.005	0.192087	-84614.03363	3.828957
0.010	0.193383	-84614.06900	4.088792
0.015	0.195030	-84614.21594	5.254805
0.020	0.197250	-84614.47715	6.995763
0.025	0.200590	-84614.86353	9.204211
0.030	0.206096	-84615.42406	13.782197
0.035	0.208760	-84616.44716	25.767975
0.040	0.215866	-84618.17227	38.709227

Table 2. Hole electron related parameters for the S₁ state of the 5Br2FNB molecule

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Table 2. Hole electron related parameters for the S₁ state of the 5Br2FNB molecule

F/arb. units	$S_{r}$	$D$	$H$	$t$
0	0.57826	0.293	2.189	-1.120
0.005	0.54992	0.616	1.774	-0.527
0.010	0.54058	0.815	1.768	-0.331
0.015	0.53921	1.090	1.903	-0.197
0.020	0.20544	5.836	2.522	4.099
0.025	0.10754	7.595	1.997	6.320
0.030	0.26206	6.588	2.562	4.768
0.035	0.53316	3.282	3.489	0.409
0.040	0.71337	0.919	3.863	-2.355

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Min ZHANG, Chen QIN. Dissociation and excitation properties of 5-bromo-2-fluoronitrobenzene molecule under external electric field[J]. Chinese Journal of Quantum Electronics, 2025, 42(3): 304

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Paper Information

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Received: Oct. 25, 2024

Accepted: --

Published Online: Jun. 11, 2025

The Author Email:

DOI:10.3969/j.issn.1007-5461.2025.03.002

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Variation of bond length, total energy, and electric dipole moment of 5Br2FNB molecule with external electric field intensities

Table 1. Variation of bond length, total energy, and electric dipole moment of 5Br2FNB molecule with external electric field intensities

Table 2. Hole electron related parameters for the S1 state of the 5Br2FNB molecule

Table 2. Hole electron related parameters for the S1 state of the 5Br2FNB molecule

Table 2. Hole electron related parameters for the S₁ state of the 5Br2FNB molecule

Table 2. Hole electron related parameters for the S₁ state of the 5Br2FNB molecule