HW-11-ken
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•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 |
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Optimize the first excited state of two structures, and plot a simple energy level diagram based on the energy difference.
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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)