News & Events

When

Date - January 20, 2023
1:00 pm - 2:00 pm

What

Department of Nanoscience
Joint School of Nanoscience & Nanoengineering (JSNN)
University of North Carolina at Greensboro (UNCG)
Greensboro, NC

Talk Title: “Computational Elucidation of Molecular Interactions and Reactions”

Abstract:

Combining the advantages of both molecular orbital (MO) theory and valence bond (VB) theory, we have developed the block-localized wavefunction (BLW) method which is the simplest variant of VB theory with the MO computational efficiency. The BLW method is unique as it is the first ab initio method that can quantitatively address the impact of electron transfer (ET) on molecular geometry, energetics, and spectral properties. It has been extended to the DFT level in the quantum mechanical software GAMESS. This method can probe the bonding nature, analyze the substitution effect, and clarify the exact roles of charge transfer, polarization and π resonance in intra- or intermolecular interactions, ultimately elucidate the correlations between molecular structures and properties, and mechanisms of molecular interactions and recognitions. The energy decomposition scheme based on the BLW method (BLW-ED) interprets the intermolecular binding energy in terms of deformation energy, frozen energy, polarization energy, charge transfer energy and dispersion correction. In this talk, I will showcase the applications of the BLW method to the activation mechanism of small molecules like CO and CO2 catalyzed by main-group compounds, resonance-assisted versus resonance-inhibited hydrogen bonds, and a new concept in conjugated systems namely the multi-bond strain.