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Title: Density functional theory study of oxygen clathrate hydrates
Authors: Ramya, K R
Venkatnathan, Arun
Keywords: Density functional calculations;Oxygen clathrate hydrates;Cage compounds;Interaction energy;Vibrational spectroscopy;Raman spectra;sII hydrate lattice
Issue Date: Aug-2013
Publisher: NISCAIR-CSIR, India
Abstract: Interaction energy and vibrational Raman spectra associated with the occupancy of oxygen molecules in dodecahedron (512) and hexakaidecahedron (51264) water cages of the sII hydrate lattice have been studied. The interaction energy shows the 512(O2) and 51264(O2)2 cages to be most stable. The spectral properties validate the most stable occupancy as observed from the interaction energy and show the following trends: The vibrational modes of water molecules in the 512(O2) cage are red shifted relative to the 512 cage, whereas, the modes in the 512(O2)2 cage are blue shifted relative to the 512(O2) cage. The vibrational modes of water molecules in the 51264(O2) and 51264(O2)2 cages show a red shift relative to the 51264 and 51264(O2) cages respectively, although the modes in the 51264(O2)3 cage is blue shifted relative to the 51264(O2)2 cage.
Page(s): 1061-1065
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.52A(08-09) [August-September 2013]

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