第三周作業
2022/09/20 計算化學課程作業
Use Spartan or WebMO to calculate the ionization energy of atoms with atomic number 1~18, by using PM3、HF and MP2 theoretical method with 6-31G* basis set, and do some simple statistical analysis. The unit of the ionization energy is kcal/mol .
Use HF/6-31G*
| H | He | Li | Be | B | C | N | O | F | Ne | Na | Mg | Al | Si | P | S | Cl | Ar | |
| PM3 | 301.4 | 122.2 | 190.1 | 162.7 | 227.4 | 306.3 | 294.4 | 378.0 | 109.8 | 182.9 | 68 | 172.3 | 212.1 | 206.5 | 253.1 | |||
| HF | 353.4 | 540.6 | 122.9 | 182.9 | 180.7 | 189.2 | 312.9 | 312.6 | 459.6 | 453.5 | 114.3 | 152.3 | 128.1 | 137.2 | 223.3 | 229.1 | 335.0 | 338.0 |
| MP2 | 312.6 |
547.7 |
123.0 | 200.8 | 185.1 | 354.2 | 332.8 | 300.2 | 393.9 | 496.5 | 114.3 | 166.1 | 130.2 | 179.7 | 235.0 | 218.8 | 283.8 | 354.1 |
| exp |
313.6 |
567.3 | 124.3 | 214.9 | 191.2 | 259.6 | 335.1 | 313.9 | 401.7 | 497.2 | 118.3 | 176.2 | 137.9 | 187.9 | 241.7 | 238.9 | 298.2 | 363.2 |
Practise to use Spartan or WebMO to bulid the molecular structure, and try to optimize and calculate the job which you created.
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