Laser & Optoelectronics Progress, Volume. 59, Issue 3, 0302001(2022)
Molecular Structure and Dissociation Characteristic of 4-Bromophenol Under External Electric Fields
Figures & Tables(14)
Fig. 1. Stable ground state configuration of 4-bromophenol molecule without external electric field
Fig. 2. Change of 4-bromophenol molecular bond length under different external electric fields
Fig. 3. Change of 4-bromophenol molecular total energy under different external electric fields
Fig. 4. Change of 4-bromophenol molecular electric dipole moment under different external electric fields
Fig. 5. Change of 4-bromophenol molecular the lowest empty orbital energy and the highest occupied orbital energy under different external electric fields
Fig. 6. Change of 4-bromophenol molecular energy gap under different external electric fields
Fig. 7. Changes of 4-bromophenol molecular vibration frequency and infrared spectrum under different external electric fields
Fig. 8. Change of potential energy surface of C-Br bond dissociation of 4-bromophenol molecules under different external electric fields
Table 1. Ground state structures of 4-bromophenol molecules optimized by different methods
View tableTable 1. Ground state structures of 4-bromophenol molecules optimized by different methods
Parameter B3LYP/6-31+G Semi-empirical/PM6 B3LYP/6-311+G（d，p） HF/6-31+G（d，p） HF/6-311+G（d，p） Experimental value［ 28 ］R（6，13） /Å 1.94796 1.90910 1.91881 1.89006 1.90146 1.91378 R（1，2） /Å 1.39885 1.39628 1.39359 1.38598 1.38494 1.39546 R（3，11） /Å 1.40993 1.38825 1.38745 1.36752 1.36640 1.36660 R（5，10） /Å 1.08326 1.09193 1.08246 1.07364 1.07336 1.08473 R（11，12） /Å 0.97827 0.98203 0.96282 0.94420 0.94186 0.98972 A（1，6，13） /（º） 119.15890 119.07557 119.43041 119.67087 119.58250 119.61728 A（2，1，7） /（º） 120.64629 119.93268 120.33960 120.12178 120.18052 120.20896 A（4，3，11） /（º） 119.68248 118.74810 119.89736 119.87399 119.94049 117.30265
Table 2. Bond length, total energy, and electric dipole moment of 4-bromophenol molecules under different external electric fields
View tableTable 2. Bond length, total energy, and electric dipole moment of 4-bromophenol molecules under different external electric fields
Parameter F /a.u. 0 0.005 0.010 0.015 0.020 0.025 0.030 R（6，13） /Å 1.91881 1.93098 1.94575 1.96486 1.99027 2.02914 2.05280 R（3，11） /Å 1.38746 1.37756 1.36683 1.35639 1.34549 1.33455 1.30656 R（11，12） /Å 0.96282 0.96385 0.96480 0.96639 0.96847 0.97136 0.97962 E /Hartree -2881.09492 -2881.09930 -2881.10746 -2881.11953 -2881.13576 -2881.15652 -2881.18601 μ /Debye 1.9717 3.5083 5.3254 7.2921 9.4298 11.8408 21.8223
Table 3. Charge distribution of 4-bromophenol molecules under different external electric fields
View tableTable 3. Charge distribution of 4-bromophenol molecules under different external electric fields
Atom F /a.u. 0 0.005 0.010 0.015 0.020 0.025 0.030 1C -0.538 -0.542 -0.551 -0.563 -0.581 -0.604 -0.593 2C 0.278 0.280 0.282 0.281 0.279 0.274 0.304 3C -0.483 -0.482 -0.481 -0.476 -0.466 -0.450 -0.507 6C 0.634 0.671 0.719 0.778 0.851 0.941 0.941 7H 0.149 0.140 0.130 0.121 0.113 0.106 0.116 8H 0.137 0.149 0.162 0.174 0.187 0.200 0.224 11O -0.336 -0.316 -0.296 -0.278 -0.260 -0.243 -0.193 12H 0.275 0.290 0.307 0.325 0.347 0.369 0.422 13Br -0.143 -0.216 -0.294 -0.377 -0.467 -0.570 -0.765
Table 4. Lowest empty orbital energy, highest occupied orbital energy and energy gap of 4-bromophenol molecules under different external electric fields
View tableTable 4. Lowest empty orbital energy, highest occupied orbital energy and energy gap of 4-bromophenol molecules under different external electric fields
Parameter F /a.u. 0 0.005 0.010 0.015 0.020 0.025 0.030 EL /Hartree -0.03655 -0.03413 -0.05751 -0.08849 -0.12361 -0.16097 -0.20128 EH /Hartree -0.24983 -0.24543 -0.23883 -0.23047 -0.22078 -0.2106 -0.22105 EG /eV 5.80122 5.74736 4.93190 3.86186 2.64302 1.349936 0.53774
Table 5. Frequency changes of 4-bromophenol molecules under different external electric fields
View tableTable 5. Frequency changes of 4-bromophenol molecules under different external electric fields
F /a.u. 0 0.005 0.010 0.015 0.020 0.025 0.030 745.48 cm-1 826.81 823.10 815.79 803.84 785.85 757.16 745.48 847.12 cm-1 947.93 945.51 941.47 935.36 926.94 914.40 847.12 1552.53 cm-1 1626.30 1623.98 1618.88 1611.04 1600.96 1590.96 1552.53 3606.77 cm-1 3825.33 3816.79 3808.78 3790.85 3765.33 3728.17 3606.77
Table 6. Wavelength and oscillator intensity of singlet excited state of 4-bromophenol molecule under different external electric fields
View tableTable 6. Wavelength and oscillator intensity of singlet excited state of 4-bromophenol molecule under different external electric fields
State F /a.u. 0 0.005 0.010 0.015 0.020 0.025 0.030 λ /nm ƒ λ /nm ƒ λ /nm ƒ λ /nm ƒ λ /nm ƒ λ /nm ƒ λ /nm ƒ n=1 248.57 0.0111 259.97 0.0004 299.69 0.0012 384.84 0.0014 593.34 0.0011 1470.97 0.0007 4145.03 0.0280 n=2 239.79 0 244.90 0.0098 254.60 0 321.97 0 437.80 0 880.99 0 1499.15 0 n=3 223.54 0.1415 223.21 0 244.58 0.0059 289.24 0.0001 422.16 0 700.06 0 1039.51 0.0004 n=4 211.78 0.0120 220.25 0.1367 243.40 0.0088 278.93 0.0030 324.65 0.002 449.03 0.0002 559.56 0.0913 n=5 204.45 0.0003 218.50 0.0150 223.00 0.1447 255.12 0 323.47 0 394.07 0.0032 432.88 0.0563 n=6 200.83 0.0081 199.18 0.0004 222.64 0.0001 243.77 0.0069 288.44 0.0393 374.21 0 420.25 0.0537 n=7 198.93 0.0003 196.95 0.0043 214.96 0 242.36 0.0866 272.30 0.0001 366.23 0.0219 401.93 0.0343 n=8 196.23 0.0252 196.19 0.0034 214.34 0.0001 240.55 0.0005 271.77 0 347.09 0.0071 380.67 0.0003 n=9 196.10 0.0479 193.34 0.0025 208.28 0.0051 228.05 0.0161 270.94 0.0083 336.09 0.0007 367.04 0.0133 n=10 194.38 0.0570 192.68 0.0017 207.22 0.0013 227.18 0.0091 265.42 0.0011 323.03 0.0001 351.79 0.0004
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Huan An, Haokui Yan, Mei Xiang, Bumaliya Abulimiti, Xingchen Wang, Jingyan Zheng. Molecular Structure and Dissociation Characteristic of 4-Bromophenol Under External Electric Fields[J]. Laser & Optoelectronics Progress, 2022, 59(3): 0302001
Paper Information
Category: Atomic and Molecular Physics
Received: Apr. 28, 2021
Accepted: May. 8, 2021
Published Online: Jan. 24, 2022
The Author Email: Mei Xiang (67634550@qq.com), Bumaliya Abulimiti (maryam917@163.com)
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