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Chemical Physics Letters 511 (2011) 393¨C398
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"The characteristic MOs of the C20H2 (P) system are depicted in Figure 3(A). The 61st and 62nd MOs are the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), respectively. However, the most primary MO of H¨CH bonding is the 50th orbital; the frontier molecular orbitals are mainly belong to the carbon skeleton. The orbital energy of the occupied orbital of the H2 molecule is 245.29 kcal/mol (10.637 eV), higher than the orbital energy of the 50th orbital of the C20, 240.73 kcal/mol (10.439 eV), but lower than the orbital energy of the 49th orbital, 257.31 kcal/mol (11.158 eV). Considering the characteristic of the MOs, we believe that the breaking of H¨CH bond is not very
easy. Thus, the dissociative adsorbtion of a H2 molecule on the C20 should be through a relatively high energy barrier."
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2. Computational methods
The results presented in this Letter were obtained by two methods of density functional theory (DFT). One is the unrestricted local spin density approximation (LDA) [25¨C28], and the other is the PBE (e.g. PBE1PBE in GAUSSIAN package) functional [29].
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