Pure charge migration and non-adiabatic dynamics in biologically relevant molecules

Correlation driven charge migration dynamics has been widely studied computationally and experimentally for a number of biological systems over the past decade[1]. Studying the pure charge migration dynamics within the sub-femtosecond timescale reveals the basic chemical behavior of the molecule. Understanding this behavior can later help in monitoring the subsequent dynamics and/or manipulate it with suitable laser field. In this study we present the correlation driven attosecond to sub-femtosecond pure charge migration dynamics in uracil[2,3] and thymine tautomers. To study this we have used the large cc-pvdz basis set, correlation effects as implemented by the non-Dyson ADC approach[4]. Furthermore, we present the electron-nuclei coupled non-adiabatic dynamics in uracil decoding the interstate population transfer in time domain between the states excited by the broadband of the incident laser field[5].

References

[1] F. Calegari et al. Science 346.6207 (2014) 336-339.

[2] K. Chordiya et al. Phys. Rev. A 105 (2022) 062808

[3] K. Chordiya et al. Phys. Chem. Chem. Phys., 10.1039/D2CP02681C (2022)

[4] J. Schirmer, A. B. Trofimov, and G. Stelter. J. Chem. Phys. 109.12 (1998), 4734–4744.

[5] G. A. Worth, et al. 15 (2004), 583-617.