Event Title

Natural Energy Decomposition Analysis for Molecular Interactions: Applications to Hydrogen Bonding

Mentor 1

Mohamed Ayoub

Start Date

1-5-2020 12:00 AM

Description

We present a procedure for partitioning interaction energy into electrical (EL), charge transfer (CT), and core repulsion (CORE) contributions, which are evaluated for self-consistent field wave functions. Applications are presented for several representative binary and ion complexes. Our findings show that electrical interaction dominates the long-range of potential energy surface, and the charge transfer is strongly stabilizing the short-range within Van der Waals contact. The core repulsive interaction in the short-range of the potential arises from deformation as the fragment wave functions become distorted to avoid significant interpenetration.

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May 1st, 12:00 AM

Natural Energy Decomposition Analysis for Molecular Interactions: Applications to Hydrogen Bonding

We present a procedure for partitioning interaction energy into electrical (EL), charge transfer (CT), and core repulsion (CORE) contributions, which are evaluated for self-consistent field wave functions. Applications are presented for several representative binary and ion complexes. Our findings show that electrical interaction dominates the long-range of potential energy surface, and the charge transfer is strongly stabilizing the short-range within Van der Waals contact. The core repulsive interaction in the short-range of the potential arises from deformation as the fragment wave functions become distorted to avoid significant interpenetration.