分别用神经网络构建了甲醛和亚硝酸的神经网络来计算他们的键能,因为化学键的键能是一个宏观量,所以采用多次计算去取平均值的办法统计。两个网络分别如图
亚硝酸的键值 | |||||||
1 | 2 | 3 | 4 | 5 | 6 | 7 | |
0.503491849 | 0.50187521 | 0.50208321 | 0.5040733 | 0.500604 | 0.499451 | 0.500754 | 氮氧键 |
0.502225587 | 0.50292134 | 0.50224354 | 0.5039802 | 0.501791 | 0.501052 | 0.501492 | 氮氧键 |
0.498355122 | 0.50278487 | 0.50167004 | 0.4997196 | 0.502896 | 0.500514 | 0.501686 | 氮氧键 |
0.50054143 | 0.50177109 | 0.5019968 | 0.4992223 | 0.500984 | 0.500925 | 0.501196 | 氮氧键 |
0.49884237 | 0.49983251 | 0.49735303 | 0.4979429 | 0.497408 | 0.495858 | 0.498801 | 氮氢键 |
* | |||||||
* | |||||||
0.001954269 | 0.00110436 | 0.00186755 | 0.0025484 | 0.00184 | 0.001935 | 0.001041 | 标准差 |
8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 平均值 | |
0.502986 | 0.502373 | 0.501838 | 0.502602 | 0.499455 | 0.500938 | 0.499476 | 0.500259 | 氮氧键 | 0.501484 |
0.503468 | 0.502765 | 0.500881 | 0.501566 | 0.498976 | 0.500698 | 0.50236 | 0.500509 | 氮氧键 | 0.501795 |
0.500994 | 0.50047 | 0.507662 | 0.503882 | 0.500911 | 0.499996 | 0.507964 | 0.50062 | 氮氧键 | 0.502008 |
0.501458 | 0.503267 | 0.50622 | 0.503518 | 0.501528 | 0.499302 | 0.506744 | 0.500491 | 氮氧键 | 0.501944 |
0.498206 | 0.500427 | 0.503055 | 0.503416 | 0.497671 | 0.498781 | 0.501148 | 0.498723 | 氮氢键 | 0.499164 |
0.001852 | 0.001187 | 0.002593 | 0.000829 | 0.001379 | 0.000815 | 0.00327 | 0.000708 | 标准差 | 0.001662 |
甲醛的键值 | |||||||
1 | 2 | 3 | 4 | 5 | 6 | 7 | |
0.507277886 | 0.50301926 | 0.50150409 | 0.5106913 | 0.501572 | 0.502191 | 0.501587 | 碳氧键 |
0.509482118 | 0.50337909 | 0.5012902 | 0.511419 | 0.499281 | 0.501735 | 0.503066 | 碳氧键 |
0.499910931 | 0.49749137 | 0.50391233 | 0.5049799 | 0.482844 | 0.496532 | 0.497514 | 碳氢键 |
0.501869641 | 0.49779102 | 0.4991859 | 0.504825 | 0.488765 | 0.499743 | 0.500829 | 碳氢键 |
* | |||||||
* | |||||||
0.003887269 | 0.00278392 | 0.00167448 | 0.0030876 | 0.007648 | 0.00223 | 0.002034 | 标准差 |
8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 平均值 | |
0.511588 | 0.506659 | 0.508119 | 0.505697 | 0.502132 | 0.509416 | 0.506552 | 0.506263 | 碳氧键 | 0.505618 |
0.510016 | 0.507972 | 0.504911 | 0.506291 | 0.50327 | 0.514056 | 0.504926 | 0.508352 | 碳氧键 | 0.505963 |
0.503404 | 0.504298 | 0.499916 | 0.502184 | 0.499963 | 0.503555 | 0.503335 | 0.50326 | 碳氢键 | 0.500207 |
0.504073 | 0.499898 | 0.503171 | 0.50505 | 0.502296 | 0.503886 | 0.501677 | 0.499893 | 碳氢键 | 0.500863 |
0.003583 | 0.003073 | 0.002965 | 0.001576 | 0.001208 | 0.004332 | 0.001813 | 0.00319 | 标准差 | 0.003006 |
得到表
平均值 | |||||
氮氧键 | 0.501484 | 607 | N=O | 537.4526 | -0.11458 |
氮氧键 | 0.501795 | 552.0177 | |||
氮氧键 | 0.502008 | 607 | N=O | 561.9893 | -0.07415 |
氮氧键 | 0.501944 | 558.9928 | |||
氮氢键 | 0.499164 | 386 | H-N | 428.8911 | 0.111117 |
标准差 | 0.001662 | ||||
平均值 | |||||
碳氧键 | 0.505618 | 799 | C=O | 730.9184 | -0.08521 |
碳氧键 | 0.505963 | ||||
碳氢键 | 0.500207 | 411 | C-H | 477.6714 | 0.162217 |
碳氢键 | 0.500863 |
C=O > N=O > C-H> N-H
0.505618>0.501484>0.500207>0.499164
得到的平均值和C=O,N=O,C-H,N-H键的大小关系对应的很好,事实上把得到的平均值按照
(平均值*10000-4900)*4.68得到的化学键的键能误差最大只有16%
比如(0.500207*10000-4900)-4.68 =477
特别是两个网络的标准差有很大差异,甲醛网络的标准差几乎是亚硝酸网络的标准差的两倍,说明构造不同的网络的内在特性却有差别。