所属：高エネルギー加速器研究機構(KEK), IMSS Division

概要： Our purpose is to obtain a more accurate excited structure of phenolbulu by comparing the excited structure of phenolbulu obtained from X-ray scattering data with the excited structure of phenol blue obtained from quantum mechanical calculations.
We will obtain time-resolved X-ray scattering data for phenolblue. This data will provide information about the molecular structure of the excited state. The scattering pattern reflects the structure of the molecule and can be directly converted to provide a snapshot of the molecule in excited state.
In parallel, we also perform quantum mechanical calculations of phenolbulu to determine the excited state structure of phenol blue. We will use methods such as time-dependent density functional theory (TD-DFT) to obtain the electronic and geometric structure of the excited state. We will use multiple functions and theories to obtain multiple computational candidate structures. The calculations will also allow us to determine the electron density of the mol
e molecule, the occupancy of each atom, and the energy levels of the molecule.
With the structure obtained by the above two methods - Compare the theoretical excited state structure with experimental X-ray scattering data. This involves matching the calculated scattering patterns with the measured ones to determine the full set of structural parameters
This can be done using statistical methods such as chi^2.
If we get data that matches on both sides, we will have more accurate information about the excited structure of phenol blue.