Fig. 1. Stable structure of C5F10O.
C5F10O分子的基态结构
Fig. 2. Bond length of C5F10O at different electric field.
不同电场强度下C5F10O分子的键长变化
Fig. 3. Bond angle of C5F10O at different electric field.
不同电场强度下C5F10O分子的键角变化
Fig. 4. NBO charge of C5F10O at different electric field.
不同电场强度下C5F10O的NBO电荷布局数
Fig. 5. Electron cloud of C5F10O at different electric field.
不同电场强度下C5F10O的电子云
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
Fig. 7. Molecular frontier orbital of C5F10O.
C5F10O的前线轨道图
Fig. 8. Energy gap of C5F10O at different electric field
不同电场强度下C5F10O的能隙变化
Fig. 9. Infrared spectrum of C5F10O at different electric field.
不同电场强度下C5F10O的红外光谱
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)
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)
| 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 1. The bond length of C5F10O compared with the reference
C5F10O分子键长与文献值的对比
| F/a.u.
| EL/eV
| EH/eV
| EG/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 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
| Excited State | D/Å
| t/Å
| EC/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 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
| F/a.u.
| Eex/eV
| | 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 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.
| λ/nm
| | 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 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.
| f | | 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 |
|
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
