ALL-ELECTRON DENSITY-FUNCTIONAL STUDY OF NEUTRAL AND IONIC POLYBROMINE CLUSTERS

The structural and electronic properties of homoatomic chains consisti ng of up to five Br-atoms are studied by means of the linear combinati on of Gaussian-type orbitals-local spin density method including nonlo cal corrections to the exchange and correlation energy. A highly flexi ble basis set is used and the effects of introducing additional diffus e basis functions are examined. By comparison of the results for atomi c Br and Br-2 with those from very;accurate correlated ab initio calcu lations the quality of the present method is established. Based on the se results neutral and singly charged Br-3, Br-4 and Br-5 are:investig ated, for which very few accurate data exist in literature. Geometries , harmonic vibrational frequencies, ionization potentials, electron af finities and charge distributions are reported and found in satisfacto ry agreement with available experimental data. (C) 1998 American insti tute of Physics.