Structure and excitation characteristics of C<sub>5</sub>F<sub>10</sub>O under external electric field based on density functional theory

Li Ya-Sha; Sun Lin-Xiang; Zhou Xiao; Chen Kai; Wang Hui-Yao

doi:10.7498/aps.69.20191455

Abstract

In this paper, we use the density functional theory (B3LYP) method with 6-311g(d) basis sets to optimize the molecular structure of C₅F₁₀O and obtain the stable structure of its ground state. On this basis, the geometric characteristics, energy, frontier orbital energy levels, and infrared spectra of C₅F₁₀O under the different external electric fields (from 0 to 0.03 a.u., 1 a.u. = 5.142 × 10¹¹ V/m) are studied by the same method. Under the same basis sets, the orbital composition and excitation characteristics of C₅F₁₀O are calculated and analyzed by the TD-DFT method. The conclusions show that as the electric field increases, the bond energy of 5C—15F and 4C=16O gradually decrease, their bond lengths increase. The charge of 13F atoms changes fastest, and it is easier to lose electrons under the action of electric field force. The potential energy of the molecule increases, and the stability gradually decreases. The energy gap E_G value continuously decreases, and the molecules are more likely to be excited to participate in the chemical reaction. In the infrared spectrum, four absorption peaks are blue-shifted, and four absorption peaks are red-shifted. The excitation characteristics of the first 8 singlet excited states of the C₅F₁₀O are identified by the hole-electron analysis method. The excitation energy of the first excited state increases slightly, and the wavelength decreases, and blue shift occurs. The excitation energy values of the other excited states decrease, their wavelengths increase, and red shifts occur. Because the electrons in C₅F₁₀O become easier to excite, the stability of the system is lower.

Keywords:

Authors and contacts

College of Electrical and New Energy, Three Gorge University, Yichang 443002, China

Corresponding author: Li Ya-Sha, liyasha@ctgu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51577105)

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References

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Cited By

图 1 C₅F₁₀O分子的基态结构

Figure 1. Stable structure of C₅F₁₀O.

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图 2 不同电场强度下C₅F₁₀O分子的键长变化

Figure 2. Bond length of C₅F₁₀O at different electric field.

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图 3 不同电场强度下C₅F₁₀O分子的键角变化

Figure 3. Bond angle of C₅F₁₀O at different electric field.

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图 4 不同电场强度下C₅F₁₀O的NBO电荷布局数

Figure 4. NBO charge of C₅F₁₀O at different electric field.

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图 5 不同电场强度下C₅F₁₀O的电子云

Figure 5. Electron cloud of C₅F₁₀O at different electric field.

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图 6 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

Figure 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.

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图 7 C₅F₁₀O的前线轨道图

Figure 7. Molecular frontier orbital of C₅F₁₀O.

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图 8 不同电场强度下C₅F₁₀O的能隙变化

Figure 8. Energy gap of C₅F₁₀O at different electric field

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图 9 不同电场强度下C₅F₁₀O的红外光谱

Figure 9. Infrared spectrum of C₅F₁₀O at different electric field.

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图 10 C₅F₁₀O前8个单重激发态的电子跃迁图(等值面为0.02)

Figure 10. Electron transition of first 8 single-excited states of C₅F₁₀O (value = 0.02).

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图 11 C₅F₁₀O第5个单重激发态的电子跃迁图(等值面为0.01)

Figure 11. Electron transition of the 5 single-excited states of C₅F₁₀O (value = 0.01).

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表 1 C₅F₁₀O分子键长与文献值的对比

Table 1. The bond length of C₅F₁₀O compared with the reference

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

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表 2 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.

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

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表 3 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.

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%

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表 4 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.

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

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表 5 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.

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

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表 6 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.

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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[1]	周安春, 高理迎, 冀肖彤, 张名 2018 电网技术 42 3429 Zhou A C, Gao L Y, Ji X T, Z M 2018 Power Syst Technol 42 3429
[2]	Deng Y K, Xiao D M, Chen J 2013 High Voltage Eng 39 2288
[3]	Chen X, Yang P Y, Ge G W, Wu Q L, Xie W 2019 Plasma Sci. Technol 21 83
[4]	高克利, 颜湘莲, 王浩, 何洁, 李志兵 2018 高电压技术 44 3105 Gao K L, Yan X L, Wang H, He J, Li B Z 2018 High Voltage Eng 44 3105
[5]	Christophorou L G, Olthoff J K 2000 J Phys Chem Ref Data 29 267 Google Scholar
[6]	肖焓艳, 张晓星, 肖淞, 胡雄雄 2017 电工技术学报 32 20 Xiao H Y, Zhang X X, Xiao S, Hu X X, 2017 Trans. China Electrotechn. Soc 32 20
[7]	张晓星, 田双双, 肖淞, 李祎 2018 电工技术学报 33 2883 Zhang X X, Tian S S, Xiao S, Li W 2018 Trans. China Electrotechn. Soc 33 2883
[8]	肖登明 2016 高压技术 42 1035 Xiao D M 2016 High Voltage Eng 42 1035
[9]	汤峤永, 姚素梅 2018 有机氟工业 4 37 Tang Q Y, Yao S M 2018 Organo-Fluorine Industry 4 37
[10]	Hyrenbach M, Hintzen T, Müller P, John O 2015 23^rd International Conference on Electricity Distribution Lyon, June 15−18, 1
[11]	Simka P, Ranjan N 2015 19 th International Symposium on High Voltage Engineering Pilsen Czech Republic, August 23-28
[12]	Guo Z, Li X W, Li B X, Fu M L, Zhuo R, Wang D B 2019 IEEE Trans. Dielectr. Electr. Insul 26 129 Google Scholar
[13]	Wada J, Ueta G, Okabe S 2016 IEEE Trans. Dielectr. Electr. Insul 23 838 Google Scholar
[14]	王小华, 傅熊雄, 韩国辉, 卢彦辉, 李旭旭, 高青青, 荣命哲 2017 高电压技术 43 715 Wang X H, Fu X X, Han G H, Lu Y H, Li X X, Gao Q Q, Rong M Z 2017 High Voltage Eng 43 715
[15]	Märt A, Indrek J, Matti L, Peeter P, Jüri R 2018 J Phys D Appl Phys 51 135205 Google Scholar
[16]	Stoller P C, Doiron C B, Tehlar D, Simka P, Ranjan N 2017 IEEE Trans. Dielectr. Electr. Insul 24 2712 Google Scholar
[17]	李兴文, 邓云坤, 姜旭, 赵虎, 卓然, 王邸博, 傅明利 2017 高电压技术 43 708 Li X W, Deng Y K, Jiang X, Zhao H, Zhuo R, Wang D B, Fu M L 2017 High Voltage Eng 43 708
[18]	邓云坤, 马仪, 王达达, 郭泽, 李兴文, 赵虎 2018 电器与能效管理技术 10 40 Deng Y K, Ma Y, Wang D D, Guo Z, Li X W, Zhao H 2018 Electr. Ene Manag Technol 10 40
[19]	马仪, 邓云坤 2018 广东电力 31 44 Ma Y, Deng Y K 2018 Guangdong Electr Power 31 44
[20]	Lei Z C, Zeng F P, Tang J, Wan Z F, Zhang M X, Dai L J 2019 IEEE Access 7 92724 Google Scholar
[21]	Zhang Y, Zhang X X, Li Y, Li Y L, Chen Q, Zhang G Z, Xiao S, Tang J 2019 RSC Adv 9 18963 Google Scholar
[22]	Fu Y W, Wang X H, Yang A J, Rong M Z 2019 AIP Adv 9 015318 Google Scholar
[23]	李庆民, 黄旭炜, 刘涛, 闫江燕, 王兆东, 张颖, 鲁旭 2016 电工技术学报 31 1 Google Scholar Li Q M, Huang X W, Liu T, Yan J Y, Wang Z D, Zhang Y, Lu X 2016 Trans. China Electrotechn. Soc 31 1 Google Scholar
[24]	Frish M J, Trucks G W, Schlegal H B 2010 Gaussian 09, Revision B01. Walling ford: Gaussian Inc
[25]	段逸群, 刘玉柱, 李静, 张翔云, 秦朝朝, 布玛丽亚·阿布力米提 2018 原子与分子 35 719 Google Scholar Duan Y Q, Liu Y Z, Li J, Zhang X Y, Qin C C, Abulimiti B 2018 J Atom Mol Phys 35 719 Google Scholar
[26]	吴永刚, 李世雄, 郝进欣, 徐梅, 孙光宇, 令狐荣锋 2015 64 153102 Google Scholar Wu Y G, Li S X, Hao J X, Xu M, Sun G Y, Linghu R F 2015 Acta Phys. Sin 64 153102 Google Scholar
[27]	徐光宪, 黎乐民, 王德民 2007 量子化学: 基本原理和从头计算法(中册)(北京: 科学出版社)第3页 Xu G X, Li L M, Wang D M 2007 Quantum Chemistry: Basic Principle and ab Initio Calculation (Vol. 2) (Beijing: Science Press) P3 (in Chinese)
[28]	Grozema F C, Telesca R, Joukman H T 2001 Chem. Phys. 115 10014
[29]	Kjeellberg P, Zhi H, Tonu P J 2003 Phys. Chem. B 107 13737 Google Scholar
[30]	朱正和, 付依备, 高涛, 陈银亮, 陈晓军 2003 原子与分子 2 169 Google Scholar Zhu Z H, Fu Y. B, Gao T, Chen Y L, Chen X J 2003 J Atom Mol Phys 2 169 Google Scholar
[31]	李祎, 张晓星, 肖淞, 黄立群, 唐焗, 邓载韬, 田双双 2018 中国电机工程学报 38 4298 Li Y, Zhang X X, Xiao S, Huang L Q, Tang J, Deng Z T, Tian S S 2018 Chin. Soc. Elec. Eng 38 4298
[32]	黄多辉, 王藩侯, 程晓洪, 万明杰, 蒋刚 2011 60 123101 Huang D H, Wang P H, Cheng X H, Wan M J, Jiang G 2011 Acta Phys. Sin 60 123101
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Structure and excitation characteristics of C₅F₁₀O under external electric field based on density functional theory

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Structure and excitation characteristics of C5F10O under external electric field based on density functional theory

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Structure and excitation characteristics of C₅F₁₀O under external electric field based on density functional theory