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CH.rebo
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# DATE: 2018-7-3 UNITS: metal CONTRIBUTOR: Cyril Falvo, [email protected]
# REBO2 Brenner potential modified from CH.airebo
# Cite as D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott,
# "A second- generation reactive empirical bond order (rebo) potential energy expression for hydrocarbons.",
# J. Phys. Cond. Mat., 14:783, 2002.
1.7 rcmin_CC
1.3 rcmin_CH
1.1 rcmin_HH
2.0 rcmax_CC
1.8 rcmax_CH
1.7 rcmax_HH
2.0 rcmaxp_CC
1.6 rcmaxp_CH
1.7 rcmaxp_HH
0.1 smin
2.0 Nmin
3.0 Nmax
3.2 NCmin
3.7 NCmax
0.3134602960833 Q_CC
0.340775728 Q_CH
0.370471487045 Q_HH
4.7465390606595 alpha_CC
4.10254983 alpha_CH
3.536298648 alpha_HH
10953.544162170 A_CC
149.94098723 A_CH
32.817355747 A_HH
12388.79197798 BIJc_CC1
17.56740646509 BIJc_CC2
30.71493208065 BIJc_CC3
32.3551866587 BIJc_CH1
0.0 BIJc_CH2
0.0 BIJc_CH3
29.632593 BIJc_HH1
0.0 BIJc_HH2
0.0 BIJc_HH3
4.7204523127 Beta_CC1
1.4332132499 Beta_CC2
1.3826912506 Beta_CC3
1.434458059249837 Beta_CH1
0.0 Beta_CH2
0.0 Beta_CH3
1.71589217 Beta_HH1
1.0 Beta_HH2
1.0 Beta_HH3
0.0 rho_CC
1.09 rho_CH
0.7415887 rho_HH
3.4 rcLJmin_CC
3.025 rcLJmin_CH
2.65 rcLJmin_HH
3.816370964 rcLJmax_CC
3.395447696 rcLJmax_CH
2.974524428 rcLJmax_HH
0.77 bLJmin_CC
0.75 bLJmin_CH
0.32 bLJmin_HH
0.81 bLJmax_CC
0.9 bLJmax_CH
0.42 bLJmax_HH
0.002843732471143 epsilon_CC
0.002064935027177 epsilon_CH
0.001499422575693 epsilon_HH
3.4 sigma_CC
3.025 sigma_CH
2.65 sigma_HH
0.3078851086 epsilonT_CCCC
0.1786600912 epsilonT_CCCH
0.1249753356 epsilonT_HCCH
# gC1 and gC2
5
-1.0
-0.6666666667
-0.5
-0.3333333333
1.0
0.2816950000
1.0627430000
2.1363075000
2.5334145000
1.5544035000
0.3862485000
0.2827390000
1.0718770000
2.1681365000
2.5885710000
1.6019100000
0.4025160000
0.6900250000
5.4601600000
23.0108000000
54.9086400000
68.6124000000
34.7051520000
0.2718560918
0.4892740137
-0.4328177539
-0.5616817383
1.2708702246
-0.0375008379
0.2816950000
1.0627430000
2.1363075000
2.5334145000
1.5544035000
0.3862485000
0.2827390000
1.0718770000
2.1681365000
2.5885710000
1.6019100000
0.4025160000
0.6900250000
5.4601600000
23.0108000000
54.9086400000
68.6124000000
34.7051520000
0.3754514434
1.4072691309
2.2551320117
2.0288747461
1.4269207324
0.5063519355
# gH
4
-1.0
-0.8333333333
-0.5
1.0
270.4568000026
1549.6358000143
3781.7719000316
4582.1544000348
2721.4308000191
630.6336000042
16.9534406250
-21.0823875000
-102.4683000000
-210.6432299999
-229.8471299999
-94.9946400000
19.0650249321
2.0177562840
-2.5664219198
3.2913322346
-2.6535615062
0.8376699753
# pCC
4
0.0
4.0
0.0
4.0
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
-0.0986400000
0.0657600000
0.0000000000
0.0000000000
0.0657600000
-0.0438400000
-0.0025000000
0.0060000000
-0.0045000000
0.0010000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.2339100000
-0.6402960000
0.4802220000
-0.1067160000
-0.1559400000
0.4268640000
-0.3201480000
0.0711440000
0.4650000000
-0.5985000000
0.2493750000
-0.0332500000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
-1.9074060000
2.4787080000
-1.0327950000
0.1377060000
1.2716040000
-1.6524720000
0.6885300000
-0.0918040000
-1.2900000000
1.1610000000
-0.3386250000
0.0322500000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
3.8700000000
-3.4830000000
1.0158750000
-0.0967500000
-2.5800000000
2.3220000000
-0.6772500000
0.0645000000
-0.1380150000
0.0000000000
0.5932650000
-0.3955100000
0.3312360000
0.0000000000
-1.5027480000
1.0018320000
-0.2484270000
0.0000000000
1.1270610000
-0.7513740000
0.0552060000
0.0000000000
-0.2504580000
0.1669720000
-0.3654800000
1.0205280000
-0.7653960000
0.1700880000
1.0582800000
-2.9471040000
2.2103280000
-0.4911840000
-0.7937100000
2.2103280000
-1.6577460000
0.3683880000
0.1763800000
-0.4911840000
0.3683880000
-0.0818640000
0.6832080000
-0.9109440000
0.3795600000
-0.0506080000
-2.0496240000
2.7328320000
-1.1386800000
0.1518240000
1.5372180000
-2.0496240000
0.8540100000
-0.1138680000
-0.3416040000
0.4554720000
-0.1897800000
0.0253040000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.7452810000
0.0000000000
-2.4934230000
1.6622820000
-0.9937080000
0.0000000000
3.3245640000
-2.2163760000
0.4140450000
0.0000000000
-1.3852350000
0.9234900000
-0.0552060000
0.0000000000
0.1846980000
-0.1231320000
0.3434400000
-1.0303200000
0.7727400000
-0.1717200000
-0.4579200000
1.3737600000
-1.0303200000
0.2289600000
0.1908000000
-0.5724000000
0.4293000000
-0.0954000000
-0.0254400000
0.0763200000
-0.0572400000
0.0127200000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
# pCH
4
0.0
4.0
0.0
4.0
0.0000000000
0.0000000000
0.6280110000
-0.4186740000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0300000000
0.0000000000
-3.1001400000
2.0667600000
-0.0200000000
0.0000000000
2.0667600000
-1.3778400000
-1.1595980000
3.2854440000
-2.4640830000
0.5475740000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.4966950000
-3.6001800000
2.7001350000
-0.6000300000
-0.3311300000
2.4001200000
-1.8000900000
0.4000200000
-6.7698340000
8.6212080000
-3.5921700000
0.4789560000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
44.5208070000
-58.1453640000
24.2272350000
-3.2302980000
-29.6805380000
38.7635760000
-16.1514900000
2.1535320000
24.3142400000
-21.8828160000
6.3824880000
-0.6078560000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
-72.9427200000
65.6484480000
-19.1474640000
1.8235680000
48.6284800000
-43.7656320000
12.7649760000
-1.2157120000
-0.6502100000
0.0000000000
-1.0558290000
0.7038860000
1.5845040000
0.0000000000
1.5611040000
-1.0407360000
-1.1883780000
0.0000000000
-1.1708280000
0.7805520000
0.2640840000
0.0000000000
0.2601840000
-0.1734560000
9.9867120000
-26.3732760000
19.7799570000
-4.3955460000
-26.3537880000
68.3007840000
-51.2255880000
11.3834640000
19.7653410000
-51.2255880000
38.4191910000
-8.5375980000
-4.3922980000
11.3834640000
-8.5375980000
1.8972440000
-32.2817400000
43.0423200000
-17.9343000000
2.3912400000
96.8452200000
-129.1269600000
53.8029000000
-7.1737200000
-72.6339150000
96.8452200000
-40.3521750000
5.3802900000
16.1408700000
-21.5211600000
8.9671500000
-1.1956200000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
-5.3172460000
0.0000000000
40.2945870000
-26.8630580000
6.6795480000
0.0000000000
-52.4957760000
34.9971840000
-2.7831450000
0.0000000000
21.8732400000
-14.5821600000
0.3710860000
0.0000000000
-2.9164320000
1.9442880000
-32.4571320000
97.3713960000
-73.0285470000
16.2285660000
43.2761760000
-129.8285280000
97.3713960000
-21.6380880000
-18.0317400000
54.0952200000
-40.5714150000
9.0158700000
2.4042320000
-7.2126960000
5.4095220000
-1.2021160000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
24.6068000000
0.0000000000
-73.8204000000
49.2136000000
-22.1461200000
0.0000000000
66.4383600000
-44.2922400000
6.4592850000
0.0000000000
-19.3778550000
12.9185700000
-0.6151700000
0.0000000000
1.8455100000
-1.2303400000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
0.0000000000
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