•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/aug-cc-pVTZ :
| (unit: eV) |
3P-->1D |
1D-->1S |
| 計算值 |
1.0 |
3.2 |
| 實驗值a |
1.97 |
2.22 |
| 誤差 |
-1.0 |
1.0 |
CASSCF/aug-cc-pVQZ :
| (unit: eV) |
3P-->1D |
1D-->1S |
| 計算值 |
0.7 |
3.2 |
| 實驗值a |
1.97 |
2.22 |
| 誤差 |
-1.3 |
1.0 |
•For 7-Azaindole there are normal form & tautomer form.
--> I use B3LYP/6-31G**.
•Which one is more stable at ground state
| (unit: kcal/mol) |
Normal form |
Transition state |
Tautomer form |
| Ground state |
-238383.4 |
-238317.9 |
-238370.9 |
---> Normal form is more stable at ground state.
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Will there has Transition State ( TS ) between the two structures? If so, what would be the barrier height(ΔV≠) between them?
table. Barrier height of Ground state and Excited state.
| (unit: kcal/mol) |
ΔV≠ |
| Ground state |
65.5 |
| Excited state |
47.6 |
-
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.
Reference:
a :化生系409實驗室網站/計算化學/課程綱要 (Contents)--激發態計算(Electronic Excited States)
