W11
•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.
CASSCF/6-311+G* :
Reference: 上課講義
| (unit: eV) | 3P-->1D | 1D-->1S |
| 計算值 | 2.0 | 1.77 |
| 實驗值 | 1.97 | 2.22 |
| 誤差 | -0.03 | 0.45 |
CASSCF/aug-cc-pVTZ :
Reference: 上課講義
| (unit: eV) | 3P-->1D | 1D-->1S |
| 計算值 | 1.8 | 1.7 |
| 實驗值 | 1.97 | 2.22 |
| 誤差 | 0.17 | 0.52 |
Conclusion : We can use CASSCF/6-311+G* got more accurate predict
•For 7-Azaindole there have normal form & tautomer form two different structures ,use B3LYP/6-31G** to calculate
-
Which one is more stable at ground state
| 7-Azaindole | |||
| (unit: hartrees) | normal form | Transition state | tautomer form |
| Ground state | -379.88805 | -379.783709 | -379.868207 |
- Is there a Transition State ( TS ) between the two structures? If so, what would be the barrier height(ΔV≠) between them?
Yes, it has transition state between two structure
| (unit: kcal/mol) | ΔV≠ |
| Ground state | 65.5 |
| Excited state | 70.3 |
- 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.
unit : kcal/mol
