第六周作業(2022/10/11)
第六周作業
王俊霖 610260012
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 d-aug-cc-pVTZ basis sets and add an S orbital and an P orbital diffuse functions to the 6-31++G(d,p) basis set, and do some simple statistical analysis. The unit of the electron affinity should be presented as kcal/mol .
Basis sets : d-aug-cc-pVTZ basis sets
| CCSD(T) | B3LYP | MP2 | 實驗值 | |
| H | -17.06 | -21.43 | -8.82 | |
| He | 13.11 | 10.11 | 13.18 | |
| Li | ||||
| Be | ||||
| B | -87.65 | -11.79 | -4.89 | |
| C | 5.23 | -32.11 | -29.24 | |
| N | -31.19 | -8.44 | 17.29 | |
| O | -31.17 | -39.32 | -33.05 | |
| F | -76.71 | -81.65 | -84.23 | |
| Ne | 32.91 | 28.41 | 33.41 | |
| MAE |
Basis sets : 6-31++G(d,p) basis sets
| CCSD(T) | B3LYP | MP2 | 實驗值 | |
| H | -17.06 | -21.43 | -8.82 | |
| He | 13.11 | 10.11 | 13.18 | |
| Li | ||||
| Be | ||||
| B | -87.65 | -11.79 | -4.89 | |
| C | 5.23 | -32.11 | -29.24 | |
| N | -31.19 | -8.44 | 17.29 | |
| O | -31.17 | -39.32 | -33.05 | |
| F | -76.71 | -81.65 | -84.23 | |
| Ne | 32.91 | 28.41 | 33.41 | |
| MAE |
Plot the eletron density of He (blue) and He+ (orange) like the figure below.
