Quantum Simulation for excited structure of phenolblue
Author：Shunsuke Nozawa
Affiliation：High Energy Accelerator Research Organization
Abstract：The objective of this study is to determine the excited-state structure of phenol blue with high accuracy by integrating time-resolved X-ray scattering experiments and quantum mechanical calculations.
Time-resolved X-ray scattering measurements will be performed to directly probe structural changes in phenol blue upon photoexcitation. The measured scattering patterns contain detailed information on molecular geometry and enable the extraction of transient structural parameters in the excited state.
In parallel, quantum mechanical calculations, including time-dependent density functional theory (TD-DFT), will be conducted to predict the electronic and geometric structures of the excited state. Multiple functionals and computational approaches will be employed to generate reliable candidate structural models.
The calculated scattering patterns derived from the theoretical structures will be systematically compared with the experimental data. Statistical analyses, such as χ² minimization, will be used to evaluate the agreement and refine the structural parameters.
By combining experimental and theoretical approaches, this study aims to establish a reliable and quantitatively validated excited-state structure of phenol blue, providing deeper insight into its photoinduced structural dynamics.
Affiliation：High Energy Accelerator Research Organization
Abstract：The objective of this study is to determine the excited-state structure of phenol blue with high accuracy by integrating time-resolved X-ray scattering experiments and quantum mechanical calculations.
Time-resolved X-ray scattering measurements will be performed to directly probe structural changes in phenol blue upon photoexcitation. The measured scattering patterns contain detailed information on molecular geometry and enable the extraction of transient structural parameters in the excited state.
In parallel, quantum mechanical calculations, including time-dependent density functional theory (TD-DFT), will be conducted to predict the electronic and geometric structures of the excited state. Multiple functionals and computational approaches will be employed to generate reliable candidate structural models.
The calculated scattering patterns derived from the theoretical structures will be systematically compared with the experimental data. Statistical analyses, such as χ² minimization, will be used to evaluate the agreement and refine the structural parameters.
By combining experimental and theoretical approaches, this study aims to establish a reliable and quantitatively validated excited-state structure of phenol blue, providing deeper insight into its photoinduced structural dynamics.
Publication related to this research
（International conference paper）
- Youngmin KIM, Shunsuke Nozawa, Ryo Fukaya, Shin-ichi Adachi, "Investigating Structural Changes in Organic Molecules composed solely of Light Atoms using Time-Resolved x-ray Solution Scattering", Conference on Laser and Synchrotron Radiation Combination Experiment 2025 (LSC2025), Apr.2025.
Posted : March 31,2026
