Abstract: MATH/CHEM/COMP 2002, Dubrovnik, June 24-29, 2002



Theoretical study on methane klathrate hydrate


Laszlo Udvardi


Department of Theoretical Physics, Budapest University of Technology and Economics, Budafoki ut 8, Budapest, Hungary




It has been recently found that the water molecules form a cagelike structure around the methane molecule which is called methane klathrate hydrate. In the present contribution the formation of the water shell has been studied by ab-initio methods of the quantum chemistry at Hartree-Fock and MP2 level. We performed a controlled random search of the total energy in order to find the configuration of the water shell around the methane. Several thousand configurations were included in the calculations which were done at
Hartree-Fock level using small basis. The geometries of the structures having the smallest energy were further optimized extending the applied basis and finally the structure of the last candidates was determined at MP2 level.