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标题: 求助ms计算TiO2分解的焓变 [打印本页]
作者Author: xiaoxiong123123 时间: 2024-6-6 18:56
标题: 求助ms计算TiO2分解的焓变
大家好，我想问，我想在doml3模块中使用DFT原理来计算反应产物及其各自反应物的能量，以实现吸热和放热。然而，我的反应物和产物都是导入的晶胞，他们的能量会因为原子的个数多少能量就变化，就比如我想求TiO2分解的焓变，我导入的TiO2有4个Ti原子8个O原子他的焓值200多，通过且厚度有8个Ti原子16个O焓值又称400多了。我想求这个反应的吸热量，我应该用什么样的模型来计算它们的能量？
作者Author: wzkchem5 时间: 2024-6-6 19:08
你是想算TiO2(s)分解成Ti(s)和O2(g)？还是TiO(s)和O2(g)？还是分解成其他物质？
作者Author: sobereva 时间: 2024-6-7 00:22
晶体的热化学数据经常是按照formula unit (f.u.)给的，即单位化学式对应的量，因此这跟你计算时用多大超胞没关系
作者Author: xiaoxiong123123 时间: 2024-6-7 09:15
分解成TiO和O2
作者Author: xiaoxiong123123 时间: 2024-6-7 09:25
你看我这两个分别算的都相差都挺多的
This Molecule has 19 Imaginary Frequencies
Zero point vibrational energy: 31.841 kcal/mol
Atom 1 Element O Has Mass 15.99940
Atom 2 Element Ce Has Mass 140.12000
Atom 3 Element O Has Mass 15.99940
Atom 4 Element Ce Has Mass 140.12000
Atom 5 Element O Has Mass 15.99940
Atom 6 Element Ce Has Mass 140.12000
Atom 7 Element O Has Mass 15.99940
Atom 8 Element Ce Has Mass 140.12000
Atom 9 Element O Has Mass 15.99940
Atom 10 Element Ce Has Mass 140.12000
Atom 11 Element O Has Mass 15.99940
Atom 12 Element Ce Has Mass 140.12000
Atom 13 Element O Has Mass 15.99940
Atom 14 Element Ce Has Mass 140.12000
Atom 15 Element O Has Mass 15.99940
Atom 16 Element Ce Has Mass 140.12000
Atom 17 Element O Has Mass 15.99940
Atom 18 Element Ce Has Mass 140.12000
Atom 19 Element O Has Mass 15.99940
Atom 20 Element Ce Has Mass 140.12000
Atom 21 Element O Has Mass 15.99940
Atom 22 Element O Has Mass 15.99940
Atom 23 Element Ce Has Mass 140.12000
Atom 24 Element O Has Mass 15.99940
Atom 25 Element O Has Mass 15.99940
Atom 26 Element Ce Has Mass 140.12000
Atom 27 Element O Has Mass 15.99940
Atom 28 Element O Has Mass 15.99940
Atom 29 Element Ce Has Mass 140.12000
Atom 30 Element O Has Mass 15.99940
Atom 31 Element O Has Mass 15.99940
Atom 32 Element Ce Has Mass 140.12000
Atom 33 Element O Has Mass 15.99940
Atom 34 Element O Has Mass 15.99940
Atom 35 Element Ce Has Mass 140.12000
Atom 36 Element O Has Mass 15.99940
Atom 37 Element O Has Mass 15.99940
Atom 38 Element Ce Has Mass 140.12000
Atom 39 Element O Has Mass 15.99940
Atom 40 Element O Has Mass 15.99940
Atom 41 Element Ce Has Mass 140.12000
Atom 42 Element O Has Mass 15.99940
Atom 43 Element O Has Mass 15.99940
Atom 44 Element Ce Has Mass 140.12000
Atom 45 Element O Has Mass 15.99940
Molecular Mass: 2954.143800 amu
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 82739.71711 252051.09866 278432.81655
X 0.84749 0.50000 -0.17823
Y -0.48930 0.86603 0.10290
Z 0.20580 -0.00000 0.97859
Rotational Symmetry Number is 1
H,Trans: 0.000 kcal/mol
H,Rot : 0.000 kcal/mol
H,pV : 0.000 kcal/mol
H,Vib - ZPVE: 42.617 kcal/mol
S,Trans: 0.000 cal/mol.K
S,Rot : 0.000 cal/mol.K with Symmetry Number: 1
S,Vib : 321.451 cal/mol.K
C,Trans: 0.000 cal/mol.K
C,Rot : 0.000 cal/mol.K
C,Vib : 205.101 cal/mol.K
===================================
H,Total - ZPVE: 42.617 kcal/mol
S,Total: 321.451 cal/mol.K
C,Total (p): 205.101 cal/mol.K
G,Total: -53.223 kcal/mol
________________________________________________________________
STANDARD THERMODYNAMIC QUANTITIES
computed from 25.00 to 1000.00 in steps of 25.00
T Entropy Heat_Capacity Enthalpy Free_Energy
(K) S (cal/mol.K) Cv H (kcal/mol) G
(ZPVE is included)
________________________________________________________________
1 25.00 20.620 40.626 32.204 31.689
2 50.00 62.490 80.375 33.771 30.647
3 75.00 100.105 106.083 36.112 28.604
4 100.00 133.781 128.683 39.052 25.674
5 125.00 164.643 148.011 42.519 21.939
6 150.00 193.054 163.496 46.421 17.462
7 175.00 219.199 175.507 50.665 12.305
8 200.00 243.265 184.746 55.173 6.520
9 225.00 265.455 191.881 59.884 0.157
10 250.00 285.971 197.443 64.754 -6.739
11 275.00 305.003 201.830 69.747 -14.129
12 298.15 321.451 205.101 74.458 -21.382
13 300.00 322.721 205.335 74.838 -21.978
14 325.00 339.272 208.169 80.008 -30.255
15 350.00 354.787 210.487 85.242 -38.933
16 375.00 369.376 212.403 90.529 -47.987
17 400.00 383.137 214.003 95.860 -57.395
18 425.00 396.152 215.351 101.227 -67.138
19 450.00 408.495 216.497 106.626 -77.197
20 475.00 420.227 217.478 112.051 -87.557
21 500.00 431.404 218.324 117.498 -98.204
22 525.00 442.075 219.058 122.966 -109.123
23 550.00 452.280 219.699 128.450 -120.304
24 575.00 462.059 220.262 133.950 -131.734
25 600.00 471.444 220.759 139.463 -143.403
26 625.00 480.465 221.200 144.988 -155.303
27 650.00 489.148 221.592 150.523 -167.424
28 675.00 497.518 221.944 156.067 -179.758
29 700.00 505.595 222.259 161.619 -192.297
30 725.00 513.400 222.543 167.180 -205.035
31 750.00 520.949 222.800 172.746 -217.965
32 775.00 528.258 223.033 178.319 -231.081
33 800.00 535.342 223.245 183.898 -244.376
34 825.00 542.215 223.439 189.481 -257.846
35 850.00 548.888 223.616 195.070 -271.485
36 875.00 555.373 223.778 200.662 -285.289
37 900.00 561.679 223.927 206.258 -299.252
38 925.00 567.816 224.065 211.858 -313.371
39 950.00 573.793 224.192 217.462 -327.642
40 975.00 579.618 224.309 223.068 -342.060
41 1000.00 585.299 224.418 228.677 -356.622
This Molecule has 2 Imaginary Frequencies
Zero point vibrational energy: 57.012 kcal/mol
Atom 1 Element O Has Mass 15.99940
Atom 2 Element Ce Has Mass 140.12000
Atom 3 Element O Has Mass 15.99940
Atom 4 Element Ce Has Mass 140.12000
Atom 5 Element O Has Mass 15.99940
Atom 6 Element O Has Mass 15.99940
Atom 7 Element Ce Has Mass 140.12000
Atom 8 Element O Has Mass 15.99940
Atom 9 Element Ce Has Mass 140.12000
Atom 10 Element O Has Mass 15.99940
Atom 11 Element O Has Mass 15.99940
Atom 12 Element Ce Has Mass 140.12000
Atom 13 Element O Has Mass 15.99940
Atom 14 Element Ce Has Mass 140.12000
Atom 15 Element O Has Mass 15.99940
Atom 16 Element O Has Mass 15.99940
Atom 17 Element Ce Has Mass 140.12000
Atom 18 Element O Has Mass 15.99940
Atom 19 Element Ce Has Mass 140.12000
Atom 20 Element O Has Mass 15.99940
Atom 21 Element O Has Mass 15.99940
Atom 22 Element Ce Has Mass 140.12000
Atom 23 Element O Has Mass 15.99940
Atom 24 Element Ce Has Mass 140.12000
Atom 25 Element O Has Mass 15.99940
Atom 26 Element O Has Mass 15.99940
Atom 27 Element Ce Has Mass 140.12000
Atom 28 Element O Has Mass 15.99940
Atom 29 Element Ce Has Mass 140.12000
Atom 30 Element O Has Mass 15.99940
Atom 31 Element O Has Mass 15.99940
Atom 32 Element Ce Has Mass 140.12000
Atom 33 Element O Has Mass 15.99940
Atom 34 Element Ce Has Mass 140.12000
Atom 35 Element O Has Mass 15.99940
Atom 36 Element O Has Mass 15.99940
Atom 37 Element Ce Has Mass 140.12000
Atom 38 Element O Has Mass 15.99940
Atom 39 Element Ce Has Mass 140.12000
Atom 40 Element O Has Mass 15.99940
Atom 41 Element O Has Mass 15.99940
Atom 42 Element Ce Has Mass 140.12000
Atom 43 Element O Has Mass 15.99940
Atom 44 Element Ce Has Mass 140.12000
Atom 45 Element O Has Mass 15.99940
Atom 46 Element O Has Mass 15.99940
Atom 47 Element Ce Has Mass 140.12000
Atom 48 Element O Has Mass 15.99940
Atom 49 Element O Has Mass 15.99940
Atom 50 Element Ce Has Mass 140.12000
Atom 51 Element O Has Mass 15.99940
Atom 52 Element O Has Mass 15.99940
Atom 53 Element Ce Has Mass 140.12000
Atom 54 Element O Has Mass 15.99940
Atom 55 Element O Has Mass 15.99940
Atom 56 Element Ce Has Mass 140.12000
Atom 57 Element O Has Mass 15.99940
Atom 58 Element O Has Mass 15.99940
Atom 59 Element Ce Has Mass 140.12000
Atom 60 Element O Has Mass 15.99940
Atom 61 Element O Has Mass 15.99940
Atom 62 Element Ce Has Mass 140.12000
Atom 63 Element O Has Mass 15.99940
Atom 64 Element O Has Mass 15.99940
Atom 65 Element Ce Has Mass 140.12000
Atom 66 Element O Has Mass 15.99940
Atom 67 Element O Has Mass 15.99940
Atom 68 Element Ce Has Mass 140.12000
Atom 69 Element O Has Mass 15.99940
Atom 70 Element O Has Mass 15.99940
Atom 71 Element Ce Has Mass 140.12000
Atom 72 Element O Has Mass 15.99940
Molecular Mass: 4503.213000 amu
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 211393.87322 405489.62730 450542.88023
X 0.86578 -0.01709 0.50013
Y -0.49993 0.01473 0.86594
Z -0.02216 -0.99975 0.00421
Rotational Symmetry Number is 1
H,Trans: 0.000 kcal/mol
H,Rot : 0.000 kcal/mol
H,pV : 0.000 kcal/mol
H,Vib - ZPVE: 79.419 kcal/mol
S,Trans: 0.000 cal/mol.K
S,Rot : 0.000 cal/mol.K with Symmetry Number: 1
S,Vib : 562.674 cal/mol.K
C,Trans: 0.000 cal/mol.K
C,Rot : 0.000 cal/mol.K
C,Vib : 387.119 cal/mol.K
===================================
H,Total - ZPVE: 79.419 kcal/mol
S,Total: 562.674 cal/mol.K
C,Total (p): 387.119 cal/mol.K
G,Total: -88.342 kcal/mol
________________________________________________________________
STANDARD THERMODYNAMIC QUANTITIES
computed from 25.00 to 1000.00 in steps of 25.00
T Entropy Heat_Capacity Enthalpy Free_Energy
(K) S (cal/mol.K) Cv H (kcal/mol) G
(ZPVE is included)
________________________________________________________________
1 25.00 21.867 49.637 57.413 56.866
2 50.00 79.625 123.831 59.602 55.621
3 75.00 142.500 189.154 63.534 52.847
4 100.00 204.603 243.017 68.964 48.503
5 125.00 263.466 284.052 75.577 42.644
6 150.00 318.067 314.252 83.076 35.366
7 175.00 368.258 336.375 91.223 26.778
8 200.00 414.296 352.740 99.847 16.987
9 225.00 456.586 365.034 108.826 6.094
10 250.00 495.554 374.431 118.074 -5.814
11 275.00 531.598 381.735 127.530 -18.659
12 298.15 562.674 387.119 136.432 -31.330
13 300.00 565.070 387.503 137.148 -32.373
14 325.00 596.276 392.126 146.896 -46.894
15 350.00 625.478 395.881 156.747 -62.170
16 375.00 652.900 398.968 166.684 -78.153
17 400.00 678.733 401.534 176.691 -94.802
18 425.00 703.142 403.688 186.757 -112.078
19 450.00 726.269 405.512 196.873 -129.948
20 475.00 748.237 407.070 207.031 -148.382
21 500.00 769.152 408.410 217.225 -167.351
22 525.00 789.107 409.571 227.450 -186.831
23 550.00 808.184 410.583 237.702 -206.799
24 575.00 826.455 411.471 247.978 -227.234
25 600.00 843.984 412.253 258.275 -248.116
26 625.00 860.827 412.946 268.590 -269.427
27 650.00 877.036 413.563 278.921 -291.152
28 675.00 892.654 414.114 289.267 -313.274
29 700.00 907.724 414.608 299.627 -335.780
30 725.00 922.281 415.054 309.997 -358.656
31 750.00 936.359 415.456 320.379 -381.890
32 775.00 949.987 415.821 330.770 -405.470
33 800.00 963.194 416.153 341.170 -429.386
34 825.00 976.005 416.455 351.577 -453.627
35 850.00 988.441 416.732 361.992 -478.183
36 875.00 1000.525 416.985 372.414 -503.046
37 900.00 1012.275 417.219 382.841 -528.206
38 925.00 1023.710 417.433 393.275 -553.657
39 950.00 1034.845 417.631 403.713 -579.389
40 975.00 1045.695 417.815 414.156 -605.397
41 1000.00 1056.275 417.985 424.603 -631.672
作者Author: xiaoxiong123123 时间: 2024-6-7 09:25
我是CeO2分解生成Ce2O3和O2
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