<trans-title xml:lang="en">Structure and excitation characteristics of C<sub>5</sub>F<sub>10</sub>O under external electric field based on density functional theory </trans-title>

Fig. 6. Variation of energy of C₅F₁₀O at different electric field. Panels (a), (b), and (c) are changes of total energy, kinetic energy, and potential energy at different electric field. 能量随电场强度的变化　(a), (b), (c)分别是总能量、动能和势能随电场强度的变化

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Fig. 7. Molecular frontier orbital of C₅F₁₀O. C₅F₁₀O的前线轨道图

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Fig. 8. Energy gap of C₅F₁₀O at different electric field 不同电场强度下C₅F₁₀O的能隙变化

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Fig. 9. Infrared spectrum of C₅F₁₀O at different electric field. 不同电场强度下C₅F₁₀O的红外光谱

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Fig. 10. Electron transition of first 8 single-excited states of C₅F₁₀O (value = 0.02). C₅F₁₀O前8个单重激发态的电子跃迁图(等值面为0.02)

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Fig. 11. Electron transition of the 5 single-excited states of C₅F₁₀O (value = 0.01). C₅F₁₀O第5个单重激发态的电子跃迁图(等值面为0.01)

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Table 1.
The bond length of C₅F₁₀O compared with the reference
C₅F₁₀O分子键长与文献值的对比

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Table 1.
The bond length of C₅F₁₀O compared with the reference
C₅F₁₀O分子键长与文献值的对比

Contrast	R(4, 16)/nm	R(5, 15)/nm	R(3, 4)/nm	R(3, 12)/nm	R(4, 5)/nm
Reference	0.117000	0.130600	0.154000	0.132800	0.153900
Theoretical calculation	0.119086	0.132933	0.155896	0.135497	0.155892
Relative error/%	1.783	0.1786	1.231	2.030	1.294

Table 2.
Frontier orbital energy levels of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O的前线轨道能级

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Table 2.
Frontier orbital energy levels of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O的前线轨道能级

F/a.u.	E_L/eV	E_H/eV	E_G/eV
0.000	–3.197	–8.968	5.771
0.003	–3.260	–9.021	5.760
0.006	–3.324	–9.073	5.748
0.009	–3.388	–9.123	5.735
0.012	–3.453	–9.172	5.719
0.015	–3.517	–9.219	5.702
0.018	–3.583	–9.265	5.683
0.021	–3.649	–9.310	5.661
0.024	–3.715	–9.353	5.638
0.027	–3.783	–9.395	5.612
0.030	–3.852	–9.435	5.582

Table 3.
Excitation characteristics of first 8 singlet-excited states of C₅F₁₀O.
C₅F₁₀O前8个单重激发态的激发特性

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Table 3.
Excitation characteristics of first 8 singlet-excited states of C₅F₁₀O.
C₅F₁₀O前8个单重激发态的激发特性

Excited State	D/Å	t/Å	E_C/eV	Orbital-Contribution (hole)	Orbital-Contribution (electron)
S(0) → S(1)	0.267	–0.700	9.775374	MO 64-95.39%	MO 65-99.352%
S(0) → S(2)	1.723	0.648	6.741638	MO 63-78.436%	MO 65-98.828%
S(0) → S(3)	0.570	–0.355	8.394609	MO 55-13.986% MO 57-44.649%,	MO 65-99.139%
S(0) → S(4)	1.135	–0.139	6.968679	MO 52-19.354% MO 55-17.810% MO 62-28.358%,	MO 65-99.049%
S(0) → S(5)	1.144	–0.300	7.015306	MO 64-86.457%	MO 66-84.652%
S(0) → S(6)	1.862	0.879	6.505353	MO 60-34.078% MO 61-55.521%	MO 65-91.502%
S(0) → S(7)	1.601	0.566	6.600581	MO 56-19.786% MO 58-16.594% MO 59-30.422%	MO 65-96.849%
S(0) → S(8)	0.948	–0.079	6.641575	MO 55-33.730% MO 57-21.883% MO 62-22.257%	MO 65-99.078%

Table 4.
Excitation energy of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的激发能

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Table 4.
Excitation energy of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的激发能

F/a.u.	E_ex/eV
F/a.u.	0.000	0.003	0.006	0.009	0.012	0.015	0.018	0.021	0.024	0.027	0.030
n = 1	4.041	4.052	4.063	4.072	4.078	4.086	4.091	4.095	4.097	4.097	4.095
n = 2	7.324	7.283	7.240	7.195	7.148	7.099	7.048	6.996	6.940	6.883	6.823
n = 3	8.427	8.400	8.368	8.329	8.283	8.210	8.089	7.963	7.833	7.700	7.565
n = 4	8.691	8.651	8.560	8.451	8.336	8.236	8.168	8.087	7.980	7.853	7.719
n = 5	8.715	8.673	8.618	8.567	8.499	8.397	8.277	8.154	8.041	7.935	7.823
n = 6	8.776	8.759	8.787	8.693	8.588	8.509	8.444	8.381	8.307	8.208	8.098
n = 7	9.019	8.919	8.811	8.814	8.770	8.663	8.553	8.446	8.351	8.283	8.225
n = 8	9.159	9.076	8.983	8.883	8.826	8.772	8.682	8.583	8.481	8.378	8.277

Table 5.
Wavelength of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的波长

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Table 5.
Wavelength of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的波长

F/a.u.	λ/nm
F/a.u.	0.000	0.003	0.006	0.009	0.012	0.015	0.018	0.021	0.024	0.027	0.030
n = 1	306.80	305.93	305.16	304.48	303.89	303.41	303.04	302.78	302.64	302.63	302.75
n = 2	169.28	170.24	171.25	172.32	173.45	174.64	175.90	177.23	178.64	180.13	181.71
n = 3	147.12	147.60	148.17	148.85	149.68	151.01	153.27	155.71	158.29	161.02	163.88
n = 4	142.65	143.31	144.84	146.72	148.73	150.54	151.79	153.31	155.36	157.87	160.62
n = 5	142.27	142.96	143.86	144.72	145.89	147.65	149.80	152.05	154.18	156.26	158.48
n = 6	141.28	141.55	141.10	142.63	144.37	145.72	146.83	147.94	149.25	151.05	153.10
n = 7	137.48	139.02	140.72	140.66	141.37	143.12	144.96	146.80	148.47	149.69	150.75
n = 8	135.37	136.61	138.03	139.57	140.47	141.34	142.80	144.45	146.19	147.98	149.79

Table 6.
Oscillator strength of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的振子强度

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Table 6.
Oscillator strength of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的振子强度

F/a.u.	f
F/a.u.	0.000	0.003	0.006	0.009	0.012	0.015	0.018	0.021	0.024	0.027	0.030
n = 1	0.0002	0.0002	0.0002	0.0002	0.0002	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001
n = 2	0.0033	0.0032	0.0030	0.0029	0.0028	0.0026	0.0026	0.0025	0.0024	0.0024	0.0024
n = 3	0.0015	0.0020	0.0025	0.0030	0.0035	0.0039	0.0044	0.0045	0.0045	0.0045	0.0044
n = 4	0.0014	0.0012	0.0024	0.0035	0.0042	0.0048	0.0053	0.0055	0.0052	0.0052	0.0055
n = 5	0.0591	0.0027	0.0039	0.0049	0.0073	0.0083	0.0080	0.0086	0.0102	0.0117	0.0131
n = 6	0.0162	0.0738	0.0641	0.0066	0.0024	0.0005	0.0004	0.0004	0.0023	0.0047	0.0047
n = 7	0.0180	0.0127	0.0148	0.0570	0.0098	0.0101	0.0107	0.0104	0.0078	0.0048	0.0054
n = 8	0.0013	0.0008	0.0039	0.0094	0.0276	0.0078	0.0126	0.0170	0.0203	0.0228	0.0236

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Ya-Sha Li, Lin-Xiang Sun, Xiao Zhou, Kai Chen, Hui-Yao Wang. Structure and excitation characteristics of C₅F₁₀O under external electric field based on density functional theory [J]. Acta Physica Sinica, 2020, 69(1): 013101-1

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Paper Information

Category:

Received: Sep. 24, 2019

Accepted: --

Published Online: Nov. 4, 2020

The Author Email:

DOI:10.7498/aps.69.20191455

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. The bond length of C5F10O compared with the reference C5F10O分子键长与文献值的对比

Table 1. The bond length of C5F10O compared with the reference C5F10O分子键长与文献值的对比

Table 2. Frontier orbital energy levels of C5F10O at different electric field. 不同电场强度下C5F10O的前线轨道能级

Table 2. Frontier orbital energy levels of C5F10O at different electric field. 不同电场强度下C5F10O的前线轨道能级

Table 3. Excitation characteristics of first 8 singlet-excited states of C5F10O. C5F10O前8个单重激发态的激发特性

Table 3. Excitation characteristics of first 8 singlet-excited states of C5F10O. C5F10O前8个单重激发态的激发特性

Table 4. Excitation energy of first 8 singlet-excited states of C5F10O at different electric field. 不同电场强度下C5F10O前8个单重激发态的激发能

Table 4. Excitation energy of first 8 singlet-excited states of C5F10O at different electric field. 不同电场强度下C5F10O前8个单重激发态的激发能

Table 5. Wavelength of first 8 singlet-excited states of C5F10O at different electric field. 不同电场强度下C5F10O前8个单重激发态的波长

Table 5. Wavelength of first 8 singlet-excited states of C5F10O at different electric field. 不同电场强度下C5F10O前8个单重激发态的波长

Table 6. Oscillator strength of first 8 singlet-excited states of C5F10O at different electric field. 不同电场强度下C5F10O前8个单重激发态的振子强度

Table 6. Oscillator strength of first 8 singlet-excited states of C5F10O at different electric field. 不同电场强度下C5F10O前8个单重激发态的振子强度

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Table 1.
The bond length of C₅F₁₀O compared with the reference
C₅F₁₀O分子键长与文献值的对比

Table 1.
The bond length of C₅F₁₀O compared with the reference
C₅F₁₀O分子键长与文献值的对比

Table 2.
Frontier orbital energy levels of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O的前线轨道能级

Table 2.
Frontier orbital energy levels of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O的前线轨道能级

Table 3.
Excitation characteristics of first 8 singlet-excited states of C₅F₁₀O.
C₅F₁₀O前8个单重激发态的激发特性

Table 3.
Excitation characteristics of first 8 singlet-excited states of C₅F₁₀O.
C₅F₁₀O前8个单重激发态的激发特性

Table 4.
Excitation energy of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的激发能

Table 4.
Excitation energy of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的激发能

Table 5.
Wavelength of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的波长

Table 5.
Wavelength of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的波长

Table 6.
Oscillator strength of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的振子强度

Table 6.
Oscillator strength of first 8 singlet-excited states of C₅F₁₀O at different electric field.
不同电场强度下C₅F₁₀O前8个单重激发态的振子强度