Electronic structure, molecular interaction, and stability of the CH4-nH2O complex, for n = 1-21

The Journal of Physical Chemistry. a
Graciela Bravo-PérezAscención Romero-Martínez

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.

References

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Citations

Aug 6, 2016·Physical Chemistry Chemical Physics : PCCP·Juan-Ramón Salazar-CanoJorge Garza
Oct 18, 2012·Physical Chemistry Chemical Physics : PCCP·Aleš VítekRené Kalus
Jan 12, 2011·The Journal of Physical Chemistry. a·Paweł Siuda, Joanna Sadlej

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