Zur geometrischen Struktur von CF5 −, — eine wellenmechanische Untersuchung / The Geometrical Structure of CF0 − , a Wave Mechanical Investigation

Abstract

The geometrical structure of CF5 − has been ab initio investigated, taking all 52 electrons into account, using the MOLPRO-Programm/SCF-MO-LC-(LCGO)-Method. After approximating the core by means of the energy variation method and varying the ηp-values and the C - F-distance a total energy of - 517,7008 a. u. with a C - F4,5-distance of 2.78 a. u. and a C - F1,2,3 -distance of 2.74 a. u. for the CF5 −-system of the trigonal bipyramidal structure was found. Likewise a total energy of -517.7036 a. u. with a C - F -distance of 2.58 a. u. in the tetraedral CF4 and a CF4 - F−-distance of 5.80 a. u. for the CF4 -F−-system was found. The best C-F-distance of the tetraedral CF4 was given at a distance of 2.51 a. u. According to this investigation it can be concluded that the structure of the system CF4 - F− is the most stable one. An interesting result through the analysis of the electrondistribution is that the carbon atom is almost in all structure systems nearly unchanged.