A QUANTUM-CHEMICAL STUDY OF SMALL BERYLLIUM HYDRIDES AND THEIR RADICAL-ANIONS

Molecular structures of neutral and anionic beryllium hydrides have be en investigated using ab initio calculations at the MP2 (geometries) a nd MP4 (energies)/6 - 31++ G* levels. ZPE and (if possible) BSSE corr ection have been included. While BeH2- is not stable, the radical anio n of the beryllium hydride dimer is significantly stabilized with resp ect to the neutral Be2H4 system. Moreover, this anion can appear in tw o isomeric forms with comparable stability. (C) 1995 John Wiley & Sons , Inc.