This online talk is part of Xiamen Theoretical Chemistry Lectures (XTCL)
Title: Principal Interacting Orbital: A Chemically Intuitive Method for Deciphering Bonding Interactions
Speaker: Prof. Zhenyang Lin, Hong Kong University of Science and Technology
Date & Time: 10:00 Dec. 23, 2020
Venue: B311 Zengchegnkui Building
Abstract:
Recently, we have developed a novel framework, Principal Interacting Orbital (PIO) analysis, to understand chemical interactions between two chemical fragments. The PIO method allows to quickly identify the “dominant interacting orbitals” that are semi-localized and easily interpretable. In this talk, the theoretical foundation of the framework and its application to analysis of various chemical systems will be presented. Extension of this method to open-shell systems will be also discussed.
