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CH.airebo
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# DATE: 2011-10-25 CONTRIBUTOR: Ase Henry, [email protected] CITATION: Stuart, Tutein and Harrison, J Chem Phys, 112, 6472-6486 (2000)
# AIREBO Brenner/Stuart potential
# Cite as S. J. Stuart, A. B. Tutein, J. A. Harrison,
# "A reactive potential for hydrocarbons with intermolecular interactions",
# J. Chem. Phys. 112 (2000) 6472-6486.
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
0.3134602960832605 Q_CC
0.3407757282257080 Q_CH
0.370 Q_HH
4.746539060659529 alpha_CC
4.102549828548784 alpha_CH
3.536 alpha_HH
10953.54416216992 A_CC
149.940987228812 A_CH
31.6731 A_HH
12388.79197798375 BIJc_CC1
17.56740646508968 BIJc_CC2
30.71493208065162 BIJc_CC3
32.35518665873256 BIJc_CH1
0.0 BIJc_CH2
0.0 BIJc_CH3
28.2297 BIJc_HH1
0.0 BIJc_HH2
0.0 BIJc_HH3
4.720452312717397 Beta_CC1
1.433213249951261 Beta_CC2
1.382691250599169 Beta_CC3
1.434458059249837 Beta_CH1
0.0 Beta_CH2
0.0 Beta_CH3
1.708 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
0.0000000000
0.0000000000
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