Effect of confinement on structure, energy and vibrational spectra of (HF) , n = 1–4
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DOI: 10.1016/j.cplett.2019.136670
Abstract: Abstract Interaction energy, enthalpy and Gibbs free energy for (HF)n@C60, n = 1–4 were calculated using the density functional theoretic method (DFT(MN15)/aug-cc-pVTZ//aug-cc-pVDZ). The interaction energy was found to be −14.9 kcal/mol for HF@C60 and −5.1 kcal/mol for (HF)2@C60. The… read more here.
Keywords: confinement structure; structure energy; energy vibrational; structure ... See more keywords