1212作業
Calculate the first 2 excited states of the Oxygen atom by using the CASSCF method with appropriate basis sets then compare with the experimental values
| EXP | aug-cc-pVTZ | d-aug-cc-pVTZ | 6-311G(2df,2pd) | 6-311G(3pd,3df) | aug-cc-pVQZ | |
| 3P→1D | 1.97 | 2.03 | 2.03 | 2.18 | 2.05 | 1.91 |
| 1D→1S | 2.22 | 1.75 | 1.75 | 1.77 | 1.77 | 1.75 |
使用更大的基底函數對於結果沒也甚麼太大的差異。
experimental value : NIST Atomic Spectra Database
•For 7-Azaindole there have normal form & tautomer form two different structures
methods : B3LYP/6-31G**
- Which one is more stable at ground state
unit : Hartree
| ground state | ||
| normal form | Transition state | tautomer form |
| -379.87234 | -379.76976 | -379.85166 |
normal form is more stable
- Will there has Transition State ( TS ) between the two structures? If so, what would be the barrier height between them
| excited state | ||
| normal form | Transition state | tautomer form |
| -379.70412 | -379.63224 | -379.75302 |
| ΔV≠(Hartree) | ΔV≠(kcal/mol) | |
| ground state | 0.10258 | 64.4 |
| excited state | 0.07188 | 45.1 |
- Optimize the first excited state of two structures, and plot a simple energy level diagram based on the energy difference.
- Calculate the verticle excitation energy between the ground state & first excited state.
