Structural Study of Methane Hydrate

The authors present a structural study of methane hydrate by using MP2 calculations and the QTAIM method. Two different structures are analyzed for the empty clathrate molecule. Both structures exhibit 30 hydrogen bonds and they differ in the position of the 10 O–H bonds that are not involved in hydrogen bonds. As the available space in the middle of the structure, where the guest could be located, is the same in both cases, most stable molecule is considered to be filled with methane. We also try to establish similarities and differences between methane occupied and empty units by analyzing geometrical and density charge properties, particularly what is related to the hydrogen bonds among water molecules in the clathrate. Our results allow us to conclude that the introduction of methane does not vary the main structural properties of this molecule.