乙烯网络的收敛标准是
While{
(H-S)<0.0001||
(I-R)<0.0001||
(L-AF)<0.0001||
(M-AJ)<0.0001||
(Z-O)<0.0001||
(AC-N)<0.0001||
}
首先建出乙烯和乙炔的网络模型,将乙烯的模型运行了60次
乙烯的数据
C=C | C=C | C-H | C-H | C-H | C-H | 迭代次数 |
0.505446 | 0.506514 | 0.501141 | 0.497016 | 0.496796 | 0.499747 | |
0.507849 | 0.506878 | 0.504163 | 0.499771 | 0.499105 | 0.49667 | |
0.500494 | 0.50084 | 0.499995 | 0.499892 | 0.499994 | 0.497706 | |
0.511283 | 0.510454 | 0.502865 | 0.498913 | 0.499526 | 0.508111 | |
0.50092 | 0.501308 | 0.499945 | 0.49937 | 0.499991 | 0.499986 | |
0.508417 | 0.509161 | 0.504126 | 0.504791 | 0.499601 | 0.503981 | |
0.505565 | 0.50759 | 0.496988 | 0.503146 | 0.496917 | 0.499562 | |
0.503195 | 0.502418 | 0.499935 | 0.499972 | 0.501604 | 0.500544 | |
0.506804 | 0.508106 | 0.499786 | 0.500334 | 0.504998 | 0.504759 | |
0.503296 | 0.503882 | 0.496305 | 0.499507 | 0.499469 | 0.498835 | |
0.507256 | 0.508293 | 0.500739 | 0.504452 | 0.498466 | 0.499784 | |
0.507818 | 0.510179 | 0.500826 | 0.504339 | 0.499611 | 0.500269 | |
0.510452 | 0.508618 | 0.503366 | 0.504097 | 0.499762 | 0.499589 | |
0.506521 | 0.505513 | 0.499726 | 0.499664 | 0.496964 | 0.499714 | |
0.5087 | 0.50709 | 0.499533 | 0.497866 | 0.503304 | 0.499715 | |
0.508605 | 0.505864 | 0.499787 | 0.504341 | 0.502162 | 0.502804 | |
0.506822 | 0.50697 | 0.502899 | 0.502373 | 0.499847 | 0.499836 | |
0.502199 | 0.502674 | 0.502432 | 0.501704 | 0.499973 | 0.497449 | |
0.501597 | 0.50185 | 0.500543 | 0.499993 | 0.500745 | 0.500126 | |
0.502962 | 0.503405 | 0.497613 | 0.4965 | 0.502062 | 0.499908 | |
0.504234 | 0.504048 | 0.499609 | 0.496256 | 0.502516 | 0.502853 | |
0.506137 | 0.506513 | 0.500286 | 0.497089 | 0.499755 | 0.50233 | |
0.504232 | 0.502629 | 0.500192 | 0.49652 | 0.502429 | 0.499865 | |
0.500734 | 0.500612 | 0.500206 | 0.500156 | 0.499998 | 0.499997 | |
0.50752 | 0.506865 | 0.499627 | 0.499872 | 0.504803 | 0.502435 | |
0.503143 | 0.503162 | 0.50171 | 0.500197 | 0.499808 | 0.501171 | |
0.507606 | 0.509791 | 0.500376 | 0.499308 | 0.505665 | 0.498641 | |
0.501132 | 0.50142 | 0.499991 | 0.500932 | 0.499968 | 0.49999 | |
0.502485 | 0.503021 | 0.499801 | 0.499931 | 0.499937 | 0.499949 | |
0.503043 | 0.502515 | 0.501869 | 0.498985 | 0.496165 | 0.500309 | |
0.504467 | 0.504004 | 0.498226 | 0.499941 | 0.499926 | 0.499917 | |
0.499494 | 0.50024 | 0.491524 | 0.494738 | 0.499157 | 0.498788 | |
0.507496 | 0.507657 | 0.50403 | 0.503865 | 0.501449 | 0.504696 | |
0.503805 | 0.50535 | 0.503091 | 0.497091 | 0.499775 | 0.499793 | |
0.506218 | 0.505397 | 0.49984 | 0.499826 | 0.502011 | 0.50505 | |
0.510135 | 0.510834 | 0.502657 | 0.499676 | 0.501068 | 0.500874 | |
0.504316 | 0.505148 | 0.503654 | 0.504908 | 0.499756 | 0.499802 | |
0.513684 | 0.512015 | 0.504906 | 0.502541 | 0.503941 | 0.498982 | |
0.501477 | 0.502172 | 0.49999 | 0.500933 | 0.501309 | 0.499988 | 8360500 |
0.502859 | 0.502852 | 0.499954 | 0.499958 | 0.499961 | 0.499949 | 2127985 |
0.501517 | 0.501052 | 0.500632 | 0.49999 | 0.499971 | 0.499518 | 14187762 |
0.502641 | 0.503437 | 0.500296 | 0.499937 | 0.499527 | 0.499834 | 1280071 |
0.506667 | 0.508108 | 0.499785 | 0.501397 | 0.504739 | 0.504373 | 515093 |
0.502069 | 0.501898 | 0.499982 | 0.499722 | 0.499909 | 0.501478 | 5368854 |
0.503994 | 0.502651 | 0.496366 | 0.50151 | 0.501622 | 0.502381 | 2600862 |
0.509117 | 0.509347 | 0.502348 | 0.499689 | 0.49949 | 0.501156 | 290416 |
0.503008 | 0.504617 | 0.499933 | 0.501915 | 0.496374 | 0.499801 | 1594849 |
0.507173 | 0.505552 | 0.503279 | 0.504298 | 0.499501 | 0.497961 | 498219 |
0.504304 | 0.503655 | 0.503638 | 0.503559 | 0.499829 | 0.499902 | 1128113 |
0.502854 | 0.503613 | 0.495855 | 0.499885 | 0.499946 | 0.498094 | 1446211 |
0.504505 | 0.505982 | 0.499829 | 0.499778 | 0.4998 | 0.496686 | 629343 |
0.510289 | 0.510546 | 0.498448 | 0.499464 | 0.497735 | 0.49942 | 164451 |
0.501268 | 0.501206 | 0.499415 | 0.500323 | 0.499995 | 0.500527 | 37823610 |
0.505927 | 0.505882 | 0.501292 | 0.504755 | 0.499683 | 0.498744 | 557350 |
0.500075 | 0.500302 | 0.495869 | 0.497413 | 0.499677 | 0.496246 | 1085446 |
0.505585 | 0.50657 | 0.500805 | 0.499633 | 0.496746 | 0.502182 | 489414 |
0.510976 | 0.507023 | 0.499655 | 0.497508 | 0.499605 | 0.501288 | 238888 |
0.504599 | 0.505523 | 0.496827 | 0.502319 | 0.499908 | 0.50059 | 1194095 |
0.501325 | 0.501595 | 0.500606 | 0.501308 | 0.501049 | 0.501544 | 9919216 |
0.506711 | 0.505674 | 0.503694 | 0.504707 | 0.499883 | 0.50505 | 803930 |
0.502932 | 0.502146 | 0.499961 | 0.499958 | 0.499894 | 0.502267 | 2861588 |
C=C的键值平均0.5051
C-H的键值平均0.5004
平均迭代次数4137663
乙炔网络的收敛标准是
Whi le{
(H-S)<0.0001||
(I-R)<0.0001||
(J-Q)<0.0001||
(M-AF)<0.0001||
(Z-N)<0.0001||
}
乙炔的实验数据
CC三键 | CC三键 | CC三键 | C-H | C-H | 迭代次数 |
0.501519 | 0.501556 | 0.501597 | 0.500813 | 0.500579 | |
0.502546 | 0.506032 | 0.504155 | 0.502017 | 0.501985 | |
0.500701 | 0.501027 | 0.501599 | 0.500573 | 0.500374 | |
0.500381 | 0.500855 | 0.500831 | 0.499395 | 0.496428 | |
0.501232 | 0.500857 | 0.501616 | 0.497054 | 0.496817 | |
0.500276 | 0.500856 | 0.499938 | 0.499993 | 0.499319 | |
0.501626 | 0.503036 | 0.502274 | 0.501292 | 0.501185 | |
0.500817 | 0.501096 | 0.49999 | 0.499038 | 0.495008 | |
0.501967 | 0.501007 | 0.502334 | 0.499875 | 0.494757 | |
0.500738 | 0.50088 | 0.500674 | 0.500407 | 0.499998 | |
0.500919 | 0.501903 | 0.501493 | 0.500362 | 0.499997 | |
0.50229 | 0.502236 | 0.502543 | 0.499992 | 0.501 | |
0.501081 | 0.501172 | 0.500708 | 0.500523 | 0.500497 | |
0.502035 | 0.502498 | 0.502444 | 0.492905 | 0.504907 | |
0.500787 | 0.49952 | 0.50007 | 0.495087 | 0.497354 | |
0.501663 | 0.502316 | 0.502086 | 0.50111 | 0.501 | |
0.500305 | 0.500077 | 0.500709 | 0.498264 | 0.499932 | |
0.501964 | 0.501871 | 0.502403 | 0.499994 | 0.50103 | |
0.502554 | 0.503722 | 0.503032 | 0.501999 | 0.477667 | |
0.501595 | 0.501827 | 0.50148 | 0.500772 | 0.501034 | |
0.501354 | 0.501393 | 0.50109 | 0.499911 | 0.496586 | |
0.502949 | 0.503386 | 0.502324 | 0.501491 | 0.499986 | |
0.503142 | 0.501815 | 0.50085 | 0.499342 | 0.493178 | 254965 |
0.501155 | 0.500133 | 0.500414 | 0.501013 | 0.494685 | 1976718 |
0.502487 | 0.502122 | 0.501585 | 0.501112 | 0.500985 | 13883621 |
0.505656 | 0.505946 | 0.507477 | 0.504917 | 0.499844 | 820897 |
0.499898 | 0.500158 | 0.500552 | 0.499611 | 0.50026 | 1.63E+08 |
0.505854 | 0.505853 | 0.504153 | 0.501485 | 0.501219 | 6345562 |
0.502044 | 0.503146 | 0.502054 | 0.501206 | 0.500848 | 15863489 |
0.502756 | 0.503116 | 0.504394 | 0.502075 | 0.502231 | 6299217 |
CC三键的键值平均0.5019
C-H的键值平均0.4994
平均迭代次数26113367
在同样的收敛标准下,乙炔收敛需要的迭代次数是乙烯的6倍,需要0.26亿次才能收敛,这个模型的键能正比于迭代次数,迭代次数越多数值越接近0.5,这也很好理解需要的迭代次数越多当然需要的能量越大。
C=O > N=O > C-H> N-H
799 607 411 386
5050 5017 5005 4992
但是在《实验数据:将甲醛和亚硝酸网络分别计算100次的结果》文章中计算出的结果与这次的结果有很大矛盾,C=C键能是602,CC三键的键能是835,C=C的键能是0.5019三键的键能是0.5051才比较符合,可事实正相反,也许这证明这种模拟分子的想法就是扯淡,或者不同的分子有不同的收敛标准。不过如果我这么简单的就对了,那反倒太奇怪了!