exercises:2016_uzh_cmest:basic_electronic_structure
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| exercises:2016_uzh_cmest:basic_electronic_structure [2016/09/29 14:50] – [Questions] tmueller | exercises:2016_uzh_cmest:basic_electronic_structure [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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| - From the output: What are the energies of the Highest Occupied MO (**HOMO**), Lowest Unoccupied MO (**LUMO**), and the band-gap (in electronvolt)? | - From the output: What are the energies of the Highest Occupied MO (**HOMO**), Lowest Unoccupied MO (**LUMO**), and the band-gap (in electronvolt)? | ||
| - Use VMD to identify the shape of the $\pi$ and $\pi^*$ orbitals (submit images like the one from above) | - Use VMD to identify the shape of the $\pi$ and $\pi^*$ orbitals (submit images like the one from above) | ||
| + | - Repeat the calculation for Propene and find again the **HOMO**, **LUMO** and band-gap energies. | ||
| <note tip> | <note tip> | ||
| - | - The eigenvalues are given in Hartree (//Eh//) while the band gap is stated directly in electronvolt | + | - The eigenvalues are given in Hartree (//Eh//) while the band-gap is stated directly in electronvolt |
| - Lookup the molecular orbital diagram of Ethen to identify which MOs and therefore which cube files you need to open. | - Lookup the molecular orbital diagram of Ethen to identify which MOs and therefore which cube files you need to open. | ||
| + | - Use the [[http:// | ||
| </ | </ | ||
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