第四周作業 (2022/09/27)
王俊霖 610260012
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 .
1. ionization energy (kcal/mol)
Basis set : 6-31G*
| CCSD(T) | MP2 | MP4 | 實驗值 | |
| H | 312.6 | 312.5 | 312.6 | 313.6 |
| He | 550.0 | 547.8 | 545.0 | 567.0 |
| Li | 122.9 | 122.9 | 122.9 | 122.7 |
| Be | 212.0 | 199.4 | 209.2 | 215.0 |
| B | 179.8 | 182.4 | 180.8 | 191.3 |
| C | 248.9 | 252.2 | 252.3 | 259.6 |
| N | 328.8 | 332.7 | 330.5 | 335.2 |
| O | 298.9 | 298.5 | 298.9 | 314.0 |
| F | 386.2 | 387.6 | 368.2 | 401.8 |
| Ne | 483.8 | 487.4 | 484.5 | 497.3 |
Basis set : 6-311+G(2df,2p)
| CCSD(T) | MP2 | MP4 | 實驗值 | |
| H | 313.6 | 313.6 | 313.6 | 313.6 |
| He | 563.3 | 559.0 | 563.2 | 567.0 |
| Li | 123.1 | 123.1 | 123.1 | 122.7 |
| Be | 214.1 | 202.9 | 211.4 | 215.0 |
| B | 188.9 | 190.0 | 189.9 | 191.3 |
| C | 257.6 | 259.3 | 258.8 | 259.6 |
| N | 333.6 | 336.4 | 334.9 | 335.2 |
| O | 308.3 | 306.5 | 308.2 | 314.0 |
| F | 396.8 | 398.0 | 397.1 | 401.8 |
| Ne | 493.5 | 498.5 | 494.3 | 497.3 |
