| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384095 | Chemical Physics Letters | 2011 | 5 Pages |
Abstract
⺠DF-LMP2 method is applied for C60 and nH2@C60 (n = 1, 2). ⺠H2@C60 is a thermodynamically stable complex whereas 2H2@C60 is unstable. ⺠cc-pVTZ basis set is required to obtain accurate DF-LMP2 complexation energies. ⺠BSSE is insignificant in the DF-LMP2/cc-pVTZ determination of complexation energies. ⺠H2@C60 exhibits a slight elongation of the HH bond leading to a red shift in ν(HH).
Related Topics
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Authors
Grygoriy A. Dolgonos, Gilles H. Peslherbe,