화학공학소재연구정보센터
Journal of Chemical Physics, Vol.109, No.5, 1833-1844, 1998
All electron density functional study of neutral and ionic polybromine clusters
The structural and electronic properties of homoatomic chains consisting of up to five Br-atoms are studied by means of the linear combination of Gaussian-type orbitals-local spin density method including nonlocal corrections to the exchange and correlation energy. A highly flexible basis set is used and the effects of introducing additional diffuse basis functions are examined. By comparison of the results for atomic Br and Br-2 with those from very;accurate correlated ab initio calculations the quality of the present method is established. Based on these results neutral and singly charged Br-3, Br-4 and Br-5 are:investigated, for which very few accurate data exist in literature. Geometries, harmonic vibrational frequencies, ionization potentials, electron affinities and charge distributions are reported and found in satisfactory agreement with available experimental data.