第五週..作業
- Use Spartan or WebMO to calculate the electron affinity of atoms with atomic number 1~10, by using CCSD(T)、B3LYP and MP2 theories with 6-31G(d,p)、6-31++G(d,p) 、6-311G(2df,2p) and aug-cc-pVTZ basis sets, and do some simple statistical analysis. The unit of the electron affinity is kcal/mol .
result:
1.
| MP2 | H | He | Li | Be | B | C | N | O | F | Ne |
| MP2/6-31G(d,p) | 39.4 | 860.6 | 4.4 | 45.3 | 33.2 | 5.4 | 54.2 | 14 | -24.7 | 1067.9 |
| MP2/6-31++G(d,p) | -3 | 127.9 | -5.7 | 15.3 | 1.2 | -22.7 | 20.1 | -25.1 | -78.5 | 172 |
| MP2/6-311G(2df,2p) | 7.3 | 478.8 | -4.7 | 22.6 | 9.7 | -12.8 | 41.1 | 3 | -42.8 | 859.8 |
| MP2/aug-cc-pvtz | -10.1 | 68.3 | -8 | 9.1 | -4.8 | -29.2 | 14.3 | -32.7 | -83.9 | 141.3 |
| 實驗值 | -17.4 | 5 | -14.3 | 4.3 | -5.5 | -29.1 | 1.7 | -33.7 | -77 | 6.9 |
2.
| B3LYP | H | He | Li | Be | B | C | N | O | F | Ne |
| B3LYP/6-31G(d,p) | 24.1 | 829.9 | -3.7 | 34.3 | 25 | 1.3 | 35 | 5 | -24.2 | 1009.1 |
| B3LYP/6-31++G(d,p) | -20.5 | 117.4 | -12.6 | 5.3 | -9.6 | -31.4 | -3.2 | -37.4 | -81 | 157.6 |
| B3LYP/6-311G(2df,2p) | -4.8 | 457.9 | -9.8 | 16.8 | 6.4 | -12.6 | 26.9 | -3.5 | -41.7 | 813 |
| B3LYP/aug-cc-pvtz | -21 | 6.9 | -12.8 | 2.2 | -10.6 | -31.6 | -4.9 | -38.7 | -81.4 | 130.2 |
| 實驗值 | -17.4 | 5 | -14.3 | 4.3 | -5.5 | -29.1 | 1.7 | -33.7 | -77 | 6.9 |
3.
| CCSD(T) | H | He | Li | Be | B | C | N | O | F | Ne |
| CCSD(T)/6-31G(d,p) | 37.6 | 862.8 | -5.3 | 47.1 | 35.8 | 9 | 54.2 | 16.4 | -19.9 | 1063.3 |
| CCSD(T)/6-31++G(d,p) | -16.8 | 68.1 | -14.2 | 8.5 | -5.3 | -28.1 | 6.9 | -30.7 | -76.4 | 140.6 |
| CCSD(T)/6-311G(2df,2p) | -16.8 | 68.1 | -14.2 | 8.5 | -5.3 | -28.1 | 6.9 | -30.7 | -76.4 | 140.6 |
| CCSD(T)/aug-cc-pvtz | -16.8 | 68.1 | -1.2 | 8.5 | -5.3 | -28.1 | 6.9 | -30.7 | -76.4 | 140.6 |
| 實驗值 | -17.4 | 5 | -14.3 | 4.3 | -5.5 | -29.1 | 1.7 | -33.7 | -77 | 6.9 |
