Title

Random Phase Approximation for Halogen Molecules

Presentation Type

Event

Start Date

27-4-2019 8:45 AM

End Date

27-4-2019 9:24 AM

Abstract

Halogen bonds play a significant role in chemistry. They are lesser known examples of non-covalent bonds and much weaker than hydrogen bonds. The incorporation of halogen bonds is a challenge for computational chemistry because it requires the accurate inclusion of dispersion interactions. Here, we study the quality of the random phase approximation for halogen interactions as samples in two testsets, namely X40 and X51. Results from the random phase approximation are compared to high-level theoretical benchmarks and to popular density functional methods. It is demonstrated the random phase approximation is able to accurately capture halogen bonding.

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Apr 27th, 8:45 AM Apr 27th, 9:24 AM

Random Phase Approximation for Halogen Molecules

Halogen bonds play a significant role in chemistry. They are lesser known examples of non-covalent bonds and much weaker than hydrogen bonds. The incorporation of halogen bonds is a challenge for computational chemistry because it requires the accurate inclusion of dispersion interactions. Here, we study the quality of the random phase approximation for halogen interactions as samples in two testsets, namely X40 and X51. Results from the random phase approximation are compared to high-level theoretical benchmarks and to popular density functional methods. It is demonstrated the random phase approximation is able to accurately capture halogen bonding.