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- W2357775182 abstract "We performed theoretical studies on the methane hydrate units using density functional methods of Perdew-Burke-Ernzerhof(PBE) and the ab initio method of Second-order Mφller-Plesset(MP2) theory,and adopted PBE combined with 6-31++G(d,p) basis to optimize the two structures in order to obtain their stable structures.Then,we calculated the binding energies at MP2/aug-cc-pVTZ level combined with BSSE correction using CP method.The calculating results showed the interactions in methane hydrate units are strong,which ranged from-4.44 to-4.75 kcal/mol,about 8～9 times stronger than the binding energy(-0.53 kcal/mol) between a single H2O and CH4." @default.
- W2357775182 created "2016-06-24" @default.
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- W2357775182 date "2010-01-01" @default.
- W2357775182 modified "2023-09-25" @default.
- W2357775182 title "Quantum Chemistry Studies on the Stability of Methane Hydrate (H_2O)_(20)…CH_4" @default.
- W2357775182 hasPublicationYear "2010" @default.
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