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Conventional and density-fitting local Møller–Plesset theory calculations of C60and its endohedral [email protected] [email protected]

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
513
Identifiers
DOI: 10.1016/j.cplett.2011.08.002
Disciplines
  • Mathematics

Abstract

Abstract The geometries of C 60 and the H [email protected] 60 and 2H [email protected] 60 complexes have been fully optimized at the density-fitting local second-order Møller–Plesset (DF-LMP2) level of theory and compared to their conventional MP2 counterparts. A slight elongation of the H H bond is found in H [email protected] 60, which leads to a red shift of the H H vibrational frequency, relative to that of free H 2, consistent with reported experimental data. The 2H [email protected] 60 is characterized by a slight cage expansion and a blue C C vibrational frequency shift. The DF-LMP2/cc-pVTZ complexation energies are equal to −5.6 and +3.0 kcal/mol, for one and two encapsulated H 2 molecules, respectively, and agree well with former theoretical estimates.

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