THE STRUCTURES AND BONDING BEHAVIOR FOR B -4 ELEMENTAL CLUSTERS

The geometric parameters of various configurations of B4 clusters have been optimized using an energy gradient method at the level of ab ini tio 6-31G. The correlation energy of each electronic state correspondi ng to a given one in seven geometries is calculated with the configura tion interaction (CI). By the analysis of normal coordinatives, the th ree of stable and metastable structures are determined, and the energy order of these states is: 1A(G)(D2H)<1A1(C2v)<3A1(T(d))<1A1(T(d)). In addition, the bonding behavior in above states has been discussed usi ng LMO method.