AB-INITIO STUDY OF C4O4 IN T-D SYMMETRY

An ab initio study on the hypothetical molecule C4O4 in Td symmetry is presented. Calculations have been performed at the SCF and MP2 levels using different basis sets, 3s2p, 3s2p1d and, only for SCF, 4s3p2d. T he structure is found to have a minimum and the geometry is nearly cub ic. At the highest possible level of accuracy, SCF with 4s3p2d, and MP 2 with 3s2p1d basis sets, the second derivatives of the energy were fo und to be positive, implying a stable structure. The energy release of the dissociation reaction is high, approximately 350 kcal/mol, althou gh somewhat lower than the one computed for cubic Ns. Based on this es timate, we conclude that C4O4 is a good candidate for a high energy-de nsity material.