用反向传导模拟电子运动并模拟HF,HCl,HBr
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用反向传导模拟电子运动并模拟HF,HCl,HBr
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用神經網絡模型對HF,HCl,HBr分子分別建模型,并計算鍵能看看是否能有個對應關系。
分別對這3組模型建模,并分別運行了50次,得到50組數據
| HF | 迭代次數 | HCl | 迭代次數 | HBr | 迭代次數 |
| 0.5050502 | 667151 | 0.50505 | 768980 | 0.50505 | 2404404 |
| 0.5050483 | 4769 | 0.500151 | 5959 | 0.50505 | 3252524 |
| 0.5050504 | 653358 | 0.50505 | 777346 | 0.50505 | 3278670 |
| 0.5001535 | 4215 | 0.50505 | 924096 | 0.50505 | 2900684 |
| 0.5050485 | 994803 | 0.50505 | 932548 | 0.50505 | 3859279 |
| 0.5050504 | 1304684 | 0.50505 | 858198 | 0.50015 | 20717 |
| 0.5050501 | 887499 | 0.500151 | 7134 | 0.50505 | 3130947 |
| 0.500155 | 792972 | 0.50505 | 836672 | 0.50505 | 3749330 |
| 0.5001583 | 668893 | 0.500151 | 7211 | 0.50505 | 2814287 |
| 0.5050487 | 1196559 | 0.50505 | 814202 | 0.50505 | 2596460 |
| 0.5050502 | 921618 | 0.50505 | 845455 | 0.50505 | 2248458 |
| 0.5050504 | 747943 | 0.50505 | 827209 | 0.50505 | 2909356 |
| 0.500166 | 829855 | 0.50505 | 910313 | 0.50505 | 2040779 |
| 0.5050504 | 1140051 | 0.50505 | 1240556 | 0.50505 | 3624689 |
| 0.5050412 | 707176 | 0.50505 | 1069391 | 0.50505 | 2413077 |
| 0.5050503 | 877585 | 0.50505 | 819803 | 0.50505 | 4234983 |
| 0.5050504 | 4457 | 0.50505 | 784787 | 0.50505 | 3273076 |
| 0.5050503 | 4799 | 0.50505 | 1068549 | 0.505051 | 1900799 |
| 0.5050338 | 790111 | 0.50505 | 724181 | 0.50505 | 3753309 |
| 0.5050487 | 868533 | 0.50505 | 740291 | 0.50505 | 4381788 |
| 0.5001569 | 765230 | 0.50505 | 902825 | 0.50015 | 5686 |
| 0.5050503 | 921699 | 0.50505 | 845828 | 0.50505 | 2862081 |
| 0.5050504 | 606832 | 0.50505 | 862454 | 0.50505 | 3084183 |
| 0.5049025 | 806607 | 0.50505 | 728455 | 0.50505 | 3313410 |
| 0.5001546 | 1946913 | 0.50505 | 775763 | 0.50505 | 2776434 |
| 0.5050442 | 946802 | 0.50505 | 767474 | 0.50505 | 4956024 |
| 0.5050503 | 611671 | 0.50505 | 739202 | 0.50505 | 2361857 |
| 0.5001593 | 756077 | 0.50505 | 1040721 | 0.50505 | 2623137 |
| 0.5050502 | 749472 | 0.50505 | 819439 | 0.50505 | 6315199 |
| 0.5050504 | 792882 | 0.50505 | 739302 | 0.50505 | 2273788 |
| 0.5001552 | 1495528 | 0.50505 | 892234 | 0.50505 | 2037179 |
| 0.5001576 | 597199 | 0.505051 | 675705 | 0.50505 | 3203849 |
| 0.5050445 | 5076 | 0.50505 | 907114 | 0.50505 | 3078986 |
| 0.5050504 | 832321 | 0.50505 | 822075 | 0.50505 | 3061174 |
| 0.5050503 | 877167 | 0.50505 | 757599 | 0.50505 | 4583089 |
| 0.5049742 | 1152624 | 0.505051 | 715772 | 0.505051 | 1817903 |
| 0.5050477 | 700403 | 0.50505 | 907290 | 0.50505 | 3510449 |
| 0.5050503 | 994807 | 0.50505 | 760981 | 0.50505 | 2840791 |
| 0.5050478 | 1033965 | 0.50505 | 928837 | 0.50505 | 2381146 |
| 0.5001595 | 813518 | 0.50505 | 886150 | 0.50505 | 3802498 |
| 0.5050324 | 5708 | 0.505051 | 677654 | 0.50505 | 2994700 |
| 0.505049 | 724819 | 0.50505 | 657415 | 0.50505 | 3065988 |
| 0.5050503 | 799581 | 0.50505 | 761647 | 0.50505 | 3457898 |
| 0.5050503 | 825919 | 0.50505 | 960525 | 0.50505 | 4095986 |
| 0.5050501 | 1242497 | 0.50505 | 816963 | 0.50505 | 3130793 |
| 0.5050503 | 694659 | 0.50505 | 849090 | 0.50505 | 5056345 |
| 0.5050332 | 839186 | 0.50505 | 1136969 | 0.50505 | 2513185 |
| 0.5050503 | 1393980 | 0.50505 | 978045 | 0.50505 | 4958182 |
| 0.5050504 | 1009788 | 0.50505 | 941186 | 0.50505 | 3912004 |
| 0.5050501 | 787624 | 0.50505 | 922827 | 0.50505 | 3061017 |
| 0.5040656 | 795951.7 | 0.504756 | 802808.4 | 0.504854 | 3118452 |
| 81 | * | 289 | * | 1225 | |
| 1.0086145 | * | 3.884428 | ? | ? | ? |
| 3.5679012 | * | 4.238754 |
得到
H-F? ???????????????????????H-Cl??????????? ????????H-Br????????????????????
?0.5040656?????????<0.504756 <??? ?????0.504854
?H-F鍵能568? ?????>H-Cl鍵能432>?? H-Br鍵能366
算出來的鍵能和真實數據有一個反比關系,并且隨著網絡的復雜度的增加數值在變大,比如HBr的網絡復雜度是35*35=1225,HCl的復雜度17*17=289,
1228/289=4.23,而得到的平均迭代次數HBr平均迭代需要3118452次而HCl需要802808.4,兩個數的比值 3.88
而且隨著網絡復雜度的增加好像在趨近0.5050這個值,與乙烯和乙炔的實驗不同,乙炔的迭代次數比乙烯多,但是乙炔的值要比乙烯小,
而HBr的迭代次數比HCl的顯然要多,但是得到值卻更大,這或許反應了網絡深和寬兩種不同特性。
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