Coupled Clusters Calculation of Small Clusters (n=1-4) of Hydrogen Fluoride

Hafiz Aji Aziz, Hendrawan Hendrawan, Fitri Khoerunnisa, Yaya Sonjaya

Sari


Hydrogen fluoride is one of the simplest heterodiatomic molecule, and have been a model molecule for computational calculation methods. However, the presence of hydrogen bond between the molecule can interfere with the simplified models in the calculations. This can be mitigated by replacing the single molecule calculation with clusters of molecules. Calculation results using CCSD(T)/LANDL2DZ showed that the cluster interaction get stronger as the number of hydrogen fluoride increase, with polygonal clusters tend to be more strongly interact than the other. H-F bond length tend to increase but not significantly with change within 2% or less. H-F vibrational frequency tend to decrease with polygonal structure tend to decrease quite significantly in comparison to the other geometry.


Kata Kunci


Hydrogen Fluoride, Hydrogen Bonds, Molecular Cluster, Coupled Clusters

Teks Lengkap:

PDF (English)

Referensi


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DOI: https://doi.org/10.17509/ci.v3i2.68555

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