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 .
⇒實驗值來源 (the Source of Experimental Values)
| 電離能 | MP2 | MP4 | CCSD(T) | ||||
| kcal/mol | 6-31G* | 6-311+G(2df,2p) | 6-31G* | 6-311+G(2df,2p) | 6-31G* | 6-311+G(2df,2p) | 實驗值 |
| H | 312.64408 | 313.63360 | 312.64408 | 313.63360 | 312.64408 | 313.63360 | 313.6 |
| He | 547.65119 | 559.18914 | 549.89697 | 563.14990 | 550.03672 | 563.27371 | 567.0 |
| Li | 122.88812 | 123.10869 | 122.88812 | 123.10869 | 122.88812 | 123.10869 | 124.3 |
| Be | 199.38247 | 203.02238 | 209.18116 | 211.37718 | 212.04253 | 214.06680 | 215.0 |
| B | 182.39576 | 190.23394 | 180.81984 | 189.92388 | 179.75603 | 188.90136 | 191.4 |
| C | 252.19970 | 259.32987 | 250.19238 | 258.80295 | 248.97821 | 257.64765 | 259.7 |
| N | 332.59199 | 336.36218 | 330.29206 | 334.87254 | 328.89385 | 333.60774 | 335.2 |
| O | 298.46276 | 306.68598 | 298.92511 | 308.21358 | 298.84341 | 308.34322 | 314.0 |
| F | 387.57412 | 398.22535 | 386.42579 | 397.08649 | 386.15979 | 396.88142 | 401.8 |
| Ne | 487.35704 | 498.52087 | 484.28922 | 494.42188 | 483.80284 | 493.61653 | 497.3 |
error
| 差異(實-理) | MP2 | MP4 | CCSD(T) | |||
| kcal/mol | 6-31G* | 6-311+G(2df,2p) | 6-31G* | 6-311+G(2df,2p) | 6-31G* | 6-311+G(2df,2p) |
| H | 0.95 | -0.04 | 0.95 | -0.04 | 0.95 | -0.04 |
| He | 19.36 | 7.82 | 17.11 | 3.86 | 16.97 | 3.73 |
| Li | 1.45 | 1.23 | 1.45 | 1.23 | 1.45 | 1.23 |
| Be | 15.61 | 11.97 | 5.81 | 3.61 | 2.95 | 0.92 |
| B | 8.96 | 1.13 | 10.54 | 1.44 | 11.60 | 2.46 |
| C | 7.47 | 0.34 | 9.48 | 0.87 | 10.69 | 2.02 |
| N | 2.58 | -1.19 | 4.88 | 0.30 | 6.28 | 1.56 |
| O | 15.58 | 7.36 | 15.12 | 5.83 | 15.20 | 5.70 |
| F | 14.21 | 3.56 | 15.36 | 4.70 | 15.63 | 4.90 |
| Ne | 9.94 | -1.22 | 13.01 | 2.88 | 13.49 | 3.68 |
