@conference{
author = "Zlatar, Matija",
year = "2023",
abstract = "The electronically excited states of transition metal complexes are classified into inter-configurational and intra-configurational metal-centered, ligand-centered, and charge transfer
states. Different (de)localization of electron density in different types of excitations results in different geometry distortions. We use quantum mechanical calculations within the time-dependent density functional theory (TD-DFT) framework to describe and characterize the excited states of transition-metal complexes. From the shape of potential energy curves, we elucidate their fate.
Examples of our work on Pt(PF_3)_4, Cr(CO)_6, Fe(CO)_5, and Cr(bpy)_3^3+ will illustrate the differences between the fate of different types of excited states. The main aim of our work is to get chemical insight and control of metal-ligand bonding.",
publisher = "Prague, Czech Republic : J. Heyrovský Institute of Physical Chemistry CAS",
journal = "Book of abstracts - The Second Conference "Multiscale Irradiation and Chemistry Driven Processes and Related Technologies," MultIChem 2023, April 26-28, 2023, Vila Lanna, Prague, Czech Republic",
title = "Understanding the fate of electronically excited states by quantum chemical calculations",
pages = "73-73",
url = "https://hdl.handle.net/21.15107/rcub_cer_6073"
}