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• W2077305890 startingPage "8737" @default.
• W2077305890 abstract "Molecular calculations were carried out with four different methodologies to study the CH 4- nH 2O complex, for n = 1-21. The HF and MP2 methods used considered the O atom with pseudopotential to freeze the 1s shell. The other methodologies applied the Bhandhlyp and B3lyp exchange and correlation functionals. The optimized CH 4- nH 2O structures are reported, specifying the number and type of H 2O subunits (triangle, square, pentagon, etc.) that comprised the nH 2O counterpart cluster or cage, that interacted with the CH 4 molecule, and, in the latter case, that provided its confinement. Results are focused to understand the stability of the CH 4- nH 2O complex. The quality of the electron correlation effect, as well as the size of the nH 2O cage to confine the guest molecule, and the number and type of H 2O subunits comprising the nH 2O cluster or cage are the most important factors to provide the stability of the complex and also dictate the particular n value at which the CH 4 molecule confinement occurs. This number was 14 for the HF, Bhandhlyp, and B3Lyp methods and 16 for the MP2 method. The reported hydrate structures for n < 20 could be predictive for future experiments." @default.
• W2077305890 created "2016-06-24" @default.
• W2077305890 creator A5005046537 @default.
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• W2077305890 date "2008-08-20" @default.
• W2077305890 modified "2023-10-16" @default.
• W2077305890 title "Electronic Structure, Molecular Interaction, and Stability of the CH₄−<i>n</i>H₂O Complex, for <i>n</i> = 1−21" @default.
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• W2077305890 doi "https://doi.org/10.1021/jp7106268" @default.
• W2077305890 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18714955" @default.
• W2077305890 hasPublicationYear "2008" @default.
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