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Time-dependent electron localisation function: A tool to visualise and analyse ultrafast processes

Authors: A. Castro, T. Burnus, M.A.L. Marques, and E.K.U. Gross

Ref.: in "Analysis and Control of Ultrafast Photoinduced Reactions", ed. by O. Kühn, L. Wöste, Springer Series in Chemical Physics Vol. 87, Springer, Heidelberg, 555-576 (2007)

Abstract: The time-dependent electron localisation function (TDELF) is a generalisation of the electron localisation function (ELF) proposed by A. D. Becke and K. E. Edgecombe [J. Chem. Phys. 92, 5397 (1990)], which allows for time-resolved observation of the formation, the modulation, and the breaking of chemical bonds, and can thus provide a visual understanding of complex reactions involving the dynamics of excited states. We discuss the rationale behind the definition of the ELF, and sketch the general derivation that permits its use for the analysis of time-dependent processes. We present some examples: First, ground-state results showing the characteristic topology of the ELF for various prototypical chemical cases. Secondly, the time-dependent ELF of a few processes is monitored, which demonstrates how it permits to enhance our visual intuition of the electronic behaviour during fast phenomena: the chemical reaction leading to the formation of the water molecule following the collision of a proton and a hydroxide ion, the capture of a proton by the lone pair of the electron rich, smallest imine or unprotonated Schiff base (formaldimine), and the bond breaking of the ethyne triple bond due to the interaction with a strong and ultrashort laser pulse. Finally, the chapter is closed with a discussion about electron localisation in a model that includes the quantum-mechanical motion of the nuclei. For this purpose, the concept of a (time-dependent) anti-parallel spin ELF is also introduced.

Citations: 2 (Google scholar)

DOI: 10.1007/978-3-540-68038-3_6



	doi = {10.1007/978-3-540-68038-3_6},
	url = {https://doi.org/10.1007%2F978-3-540-68038-3_6},
	publisher = {Springer Berlin Heidelberg},
	pages = {485--617},
	author = {Claus Peter Schulz and Tobias Burnus and Alberto Castro and E.K.U. Gross and Andreas Heidenreich and Ingolf V. Hertel1 and Joshua Jortner and Tim Laarmann and Isidore Last and Robert J. Levis and Miguel A. L. Marques and Dmitri A. Romanov and Alejandro Saenz},
	title = {Molecules and clusters in strong laser fields},
	booktitle = {Analysis and Control of Ultrafast Photoinduced Reactions}