第八周作業 (2022/10/25)
第八周作業
Plot potential energy curve of H2 + H → H + H2 reaction.
Calculate the structures and atomization energies (AE) of AHn (A = H~Ne) with following method then compare with the experimental values.
Optimization (MP2/6-31+G(d,p)、MP2/aug-cc-pVTZ、B3LYP/6-31+G(d,p)、B3LYP/aug-cc-pVTZ)
|
Bond angle(。) |
|||||
|
|
MP2/6-31+G(d,p) |
MP2/aug-cc-pVTZ |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVTZ |
exp |
|
H2 |
|
|
|
|
|
|
LiH |
|
|
|
|
|
|
BeH2 |
180 |
180 |
169.73 |
178.48 |
180 |
|
BH3 |
120.03 |
119.98 |
119.98 |
120.02 |
120 |
|
CH4 |
109.47 |
109.46 |
109.47 |
109.47 |
109.5 |
|
NH3 |
120.07 |
120 |
119.98 |
120 |
106.7 |
|
H2O |
105.42 |
104.06 |
105.812 |
105.08 |
104.5 |
|
HF |
|
|
|
|
|
|
Bond length (A) |
|||||
|
|
MP2/6-31+G(d,p) |
MP2/aug-cc-pVTZ |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVTZ |
exp |
|
H2 |
0.734 |
0.738 |
0.743 |
0.743 |
0.741 |
|
LiH |
1.623 |
1.614 |
1.605 |
1.590 |
1.595 |
|
BeH2 |
1.312 |
1.330 |
1.313 |
1.352 |
1.326 |
|
BH3 |
1.186 |
1.187 |
1.193 |
1.187 |
1.190 |
|
CH4 |
1.086 |
1.086 |
1.093 |
1.088 |
1.087 |
|
NH3 |
0.998 |
0.996 |
1.001 |
0.997 |
1.012 |
|
H2O |
0.963 |
0.962 |
0.965 |
0.962 |
0.958 |
|
HF |
0.927 |
0.922 |
0.928 |
0.924 |
0.917 |
|
Atomization Energies (kcal/mol) |
|||||
|
|
MP2/6-31+G(d,p) |
MP2/aug-cc-pVTZ |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVTZ |
exp |
|
H2 |
100.92 |
103.48 |
111.54 |
110.12 |
104.14 |
|
LiH |
45.19 |
51.76 |
57.17 |
58.51 |
56.53 |
|
BeH2 |
140.35 |
145.98 |
155.08 |
147.36 |
151.55 |
|
BH3 |
269.47 |
275.47 |
286.67 |
284.70 |
270.13 |
|
CH4 |
399.35 |
411.40 |
422.75 |
420.63 |
397.27 |
|
NH3 |
270.48 |
285.12 |
360.32 |
359.15 |
280.07 |
|
H2O |
220.47 |
232.21 |
229.60 |
230.61 |
221.41 |
|
HF |
137.26 |
143.67 |
138.37 |
139.10 |
136.31 |
- single point energy
CCSD(T)/aug-cc-pVTZ
|
Atomization Energies (kcal/mol) |
|||||
|
|
MP2/6-31+G(d,p) |
MP2/aug-cc-pVTZ |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVTZ |
exp |
|
H2 |
108.52 |
108.54 |
108.55 |
108.55 |
104.14 |
|
LiH |
56.89 |
56.89 |
56.90 |
56.87 |
56.53 |
|
BeH2 |
145.08 |
145.07 |
145.08 |
136.57 |
151.55 |
|
BH3 |
276.80 |
276.82 |
276.83 |
276.81 |
270.13 |
|
CH4 |
414.01 |
414.01 |
414.02 |
414.03 |
397.27 |
|
NH3 |
291.18 |
291.25 |
291.17 |
291.25 |
280.07 |
|
H2O |
228.21 |
228.24 |
228.18 |
228.23 |
221.41 |
|
HF |
139.24 |
139.26 |
139.23 |
139.25 |
136.31 |
