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Fix link of fig in qchem & excited states notebook (#250)
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alexfleury-sb authored Nov 9, 2022
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8 changes: 4 additions & 4 deletions examples/excited_states.ipynb
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"source": [
"To be more concrete, a colorant must emit light in a narrow region in the visible spectrum to be appropriate for the purpose, that is to say it must exhibit a specific wavelength. Another example is solar panels, where the absorption spectrum of a molecule is tuned via chemical functionalization to fit the solar emission spectrum to optimize the energy output efficiency. Here we show an example of a spectrum for the BODIPY molecule, a molecule widely used for fluorescent dyes. BODIPY absorbs light at a lower wavelength (higher energy) and emits light at a higher wavelength (lower energy). To compute this spectrum, one needs to calculate the ground and excited state energies and calculate their intensities. The absorption spectrum for the simplest BODIPY is shown below. Different absorption and emission wavelengths can be targeted by substituting the hydrogen atoms with different functional groups [J. Chem. Phys. 155, 244102 (2021)](https://aip.scitation.org/doi/10.1063/5.0076787).\n",
"\n",
"![BODIPY](https://drive.google.com/uc?id=1OTfF2-9tKZ6DvClbftDP1qWB9nNvRm6d)\n",
"![BODIPY](img/bodipy_absorption.png)\n",
"\n",
"As there are a very large number of compounds to be considered, predicting absorption/emission UV-visible spectra would be a valuable asset to the scientific community.\n",
"\n",
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" </tr>\n",
" <tr>\n",
" <td style='text-align:center;'>\n",
" <img src=\"https://drive.google.com/uc?id=1e1tl176paama1oxJJfDsUfuznfk48Itk\" width=\"490\"/>\n",
" <img src=\"img/li2_4.png\" width=\"490\"/>\n",
" </td>\n",
" <td style='text-align:center;'>\n",
" <img src=\"https://drive.google.com/uc?id=1a_4FGqVaAKgTaiEdBEROgsis7rQxSGGQ\" width=\"490\"/>\n",
" <img src=\"img/li2_4_opt.png\" width=\"490\"/>\n",
" </td>\n",
" </tr>\n",
"</table>\n"
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"The above plot shows promise that the correct energies indeed align with peaks in the success probability, despite our small number of iterations. To save time, below is the result after running the above code for 1000 iterations. The peaks are centered on the exact energies, represented by the vertical red dashed lines.\n",
"\n",
"<a class=\"anchor\" id=\"rodeo\"></a>\n",
"<img align=\"left\" width=\"400\" src=\"https://drive.google.com/uc?id=1Rjsat9O0oE4TgAebWtJXvUgMcSOmoFC2\" />"
"<img align=\"left\" width=\"400\" src=\"img/rodeo_1000.png\" />"
]
},
{
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4 changes: 2 additions & 2 deletions examples/qchem_modelling_basics.ipynb
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"\n",
"The analysis of natural products is an efficient way of quickly getting inspiration for the design of new materials, while taking into account the million years of evolution that nature had to optimize a biochemical process. For instance, one difficult thing to do in the laboratory is to change the spin state of a compound during a chemical reaction. Nature circumvents this problem by leveraging transition metals to achieve this challenging task: the oxygen fixation process is achieved by the heme biomolecule, where a Fe(II) atom is involved in the spin state change mechanism (see figure below) [[10.1074/jbc.M314007200](https://doi.org/10.1074/jbc.M314007200)].\n",
"\n",
"![FeIIPorImO2 system](https://drive.google.com/uc?id=17J4NNTvISeAqrNczZDWvGAKlCu0HpA6O)\n",
"![FeIIPorImO2 system](img/FeIIPorImO2.png)\n",
"\n",
"Fully understanding the mechanism of oxygen fixation, that is to say knowing the rate constants for all elementary reactions, would lead to valuable insights for the design of chemical catalysts. Achieving this goal would take us one step closer to [*making the world cleaner, healthier, and more sustainable*](https://goodchemistry.com/). This is one of the main applications of quantum chemistry. However, the Schrödinger equation shown below cannot be solved exactly for systems beyond one electron, i.e. all relevant chemical systems for industrial applications.\n",
"\n",
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"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.9.9"
"version": "3.10.6"
}
},
"nbformat": 4,
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