Project

Theoretical Extensions and Chemical Characterization of Maximum Probability Domains.

Code
01J06119
Duration
01 October 2019 → 30 July 2024
Funding
Regional and community funding: Special Research Fund
Research disciplines
No data available
Keywords
Quantum chemistry Maximum Probability Domains Chemical Descriptor Chemical Bond
 
Project description

Lewis structures play a key role in the description of chemical reactivity. However, quantum mechanics does not know such concepts. Maximum Probability Domains provide chemical insight into quantum chemical descriptions by revealing domains in which the probability of finding two and only two electrons is maximal. In this project we take important steps towards increasing the applicability of MPDs.