Raman spectra of vibrational and librational modes in methane clathrate hydrates using density functional theory

The Journal of Chemical Physics
K R RamyaArun Venkatnathan

Abstract

The sI type methane clathrate hydrate lattice is formed during the process of nucleation where methane gas molecules are encapsulated in the form of dodecahedron (5(12)CH(4)) and tetrakaidecahedron (5(12)6(2)CH(4)) water cages. The characterization of change in the vibrational modes which occur on the encapsulation of CH(4) in these cages plays a key role in understanding the formation of these cages and subsequent growth to form the hydrate lattice. In this present work, we have chosen the density functional theory (DFT) using the dispersion corrected B97-D functional to characterize the Raman frequency vibrational modes of CH(4) and surrounding water molecules in these cages. The symmetric and asymmetric C-H stretch in the 5(12)CH(4) cage is found to shift to higher frequency due to dispersion interaction of the encapsulated CH(4) molecule with the water molecules of the cages. However, the symmetric and asymmetric O-H stretch of water molecules in 5(12)CH(4) and 5(12)6(2)CH(4) cages are shifted towards lower frequency due to hydrogen bonding, and interactions with the encapsulated CH(4) molecules. The CH(4) bending modes in the 5(12)CH(4) and 5(12)6(2)CH(4) cages are blueshifted, though the magnitude of the shifts is lower c...Continue Reading

References

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Citations

Apr 6, 2013·The Journal of Chemical Physics·K R Ramya, Arun Venkatnathan
Jan 21, 2014·The Journal of Chemical Physics·Nuria Plattner, Markus Meuwly
Jan 17, 2013·The Journal of Chemical Physics·L YangB C Pan
Mar 19, 2014·Journal of Molecular Modeling·Mert AtilhanSantiago Aparicio
Nov 20, 2014·Journal of Molecular Modeling·Paweł Siuda, Joanna Sadlej
Aug 6, 2016·Physical Chemistry Chemical Physics : PCCP·Juan-Ramón Salazar-CanoJorge Garza
Jan 5, 2019·The Journal of Physical Chemistry. B·Thomas M VlasicAlejandro D Rey

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