Abstract
High-level electronic structure calculations provide quantitative insights into noncovalent interactions in endohedral complexes of fullerene C60 (X@C60; X = He, He2, Ne, Ar, Kr, CH4).
Highlights
Evaluation of vibrational frequencies and polarizabilities of the CH4@C60 complex revealed that the infrared (IR) and Raman bands of the endohedral CH4 were essentially ‘‘silent’’ due to the dielectric screening effect of C60, which acted as a molecular Faraday cage
In contrast to previous theoretical attempts with the density functional theory (DFT)/MP2/SCS-MP2/DFT-Symmetry-adapted perturbation theory (SAPT) methods, our calculations at the DLPNO-CCSD(T) level of theory predicted the He2@C60 trimer to be thermodynamically stable, which is in agreement with experimental observations
The reference interaction energies for endohedral complexes of the C60 fullerene with He, Ne, Ar, Kr, and CH4 were calculated at the DLPNO-CCSD(T) level of theory and decomposed into physical contributions with the Local energy decomposition analysis (LED) scheme
Summary
NASA Long Duration Exposure Facility orbiter,[7] which indicates that it either survived impact at nominal encounter velocity of orbital debris (B11 km sÀ1),[8] or was created in situ in space. With appropriately selected pair-selection thresholds, this model is capable of recovering 99.9% of the correlation energy of its canonical counterpart It reproduces the CCSD(T) results within a chemical accuracy at substantially reduced computational efforts.[57,58] This approach extends the possibility of obtaining accurate ab initio energies to systems for which only DFT has been applicable so far.[59,60] using a local energy decomposition (LED) protocol allows for a physical meaningful decomposition of the interaction energy within the DLPNO-CCSD(T) framework.[52,61,62]. The reference interaction energies for endohedral complexes with noble gases were provided and compared with results by Pyykkoet al. and Hesselmann and Korona.[49,50,51]
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