魏亭宜-第四週作業
•Use Spartan or WebMO to calculate the ionization energy of atoms with atomic number 1~10, by using CCSD(T)、MP4 and MP2 theoretical method with 6-31G* and 6-311+G(2df,2p) basis set, and do some simple statistical analysis. The unit of the ionization energy is kcal/mol .
•Organize the calculated data of ionization energy, and compare it with the experimental value, then present the result on your exercise page.
1、ionization energy ( unit: kcal/mol )
|
MP2/6-31G* |
MP4/6-31G* |
CCSD(T)/6-31G* |
|
|
H |
312.6 |
312.6 |
312.6 |
|
He |
547.7 |
549.9 |
550.0 |
|
Li |
122.9 |
122.9 |
122.9 |
|
Be |
197.5 |
207.1 |
210.0 |
|
B |
182.4 |
180.8 |
179.8 |
|
C |
252.2 |
250.2 |
249.0 |
|
N |
332.6 |
330.3 |
328.9 |
|
O |
298.5 |
298.9 |
298.8 |
|
F |
387.6 |
386.4 |
386.2 |
|
Ne |
487.4 |
484.3 |
483.8 |
|
|
MP2/6-311G(2df,2p) |
MP4/6-311G(2df,2p) |
CCSD(T)/6-311G(2df,2p) |
|
H |
313.6 |
313.6 |
313.6 |
|
He |
559.2 |
563.2 |
563.3 |
|
Li |
123.1 |
123.1 |
123.1 |
|
Be |
203.0 |
211.1 |
214.1 |
|
B |
190.2 |
189.6 |
188.9 |
|
C |
259.3 |
258.4 |
257.6 |
|
N |
336.4 |
334.4 |
333.6 |
|
O |
306.7 |
307.4 |
308.3 |
|
F |
398.2 |
395.9 |
396.9 |
|
Ne |
498.5 |
492.9 |
493.6 |
|
|
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
experimental value |
313.6 |
567 |
122.7 |
215 |
191.3 |
259.6 |
335.2 |
314 |
401.8 |
497.3 |
2、Absolute error
|
|
MP2/6-31G* |
MP4/6-31G* |
CCSD(T)/6-31G* |
MP2/6-311G(2df,2p) |
MP4/6-311G(2df,2p) |
CCSD(T)/6-311G(2df,2p) |
|
H |
0.9 |
0.9 |
0.9 |
0.1 |
0.1 |
0.1 |
|
He |
19.6 |
17.4 |
17.3 |
8.1 |
3.9 |
3.7 |
|
Li |
1.4 |
1.3 |
1.3 |
1.2 |
1.2 |
1.2 |
|
Be |
17.5 |
7.8 |
5.0 |
11.9 |
3.5 |
0.9 |
|
B |
8.8 |
10.3 |
11.4 |
0.9 |
1.4 |
2.5 |
|
C |
7.4 |
9.4 |
10.6 |
0.3 |
1.2 |
2.0 |
|
N |
2.5 |
4.8 |
6.2 |
1.3 |
0.7 |
1.6 |
|
O |
15.4 |
14.9 |
15.0 |
7.2 |
5.8 |
5.7 |
|
F |
14.1 |
15.3 |
15.5 |
3.5 |
4.7 |
4.9 |
|
Ne |
9.8 |
12.9 |
13.4 |
1.3 |
2.9 |
3.7 |
|
MUE |
9.7 |
9.5 |
9.6 |
3.6 |
2.5 |
2.6 |
結論 :
- 以6-31G*為basis set時，不同方法的MUE為:MP2 (9.7 kcal/mol) > CCSDT (9.6 kcal/mol) > MP4 (9.5 kcal/mol)
- 以6-311+G(2df,2p)為basis set時，不同方法的MUE為:MP2 (3.6 kcal/mol) > CCSDT (2.6 kcal/mol) > MP4 (2.5 kcal/mol)
- 利用6-311+G(2df,2p)為basis set時誤差比6-31G*小