THE APPLICATION OF DENSITY-FUNCTIONAL THEORY TO 4 PROBLEMS IN INORGANIC-CHEMISTRY - A COMPARISON TO TRADITIONAL AB-INITIO METHODS

The recent surge in popularity of the density functional theory (DFT) approach to quantum chemistry has resulted in many studies aimed at qu antifying the relative accuracy of the various DFT techniques compared to the more traditional ab initio quantum chemical methods. In an ear lier paper (Derecskei-Kovacs, A.; Marynick, D. S; Chem Phys. Lett. 199 4, 228, 252) we evaluated the performance of various density functiona ls on the notoriously difficult problem of the structure of gas-phase beryllium borohydride. Here,we extend that work by evaluating the perf ormance of several density functionals on four difficult structural/en ergetics problems in inorganic chemistry: (I) the structure of bis(cyc lopentadienyl)beryllium; (2) the isomerization energies of three carbo ranes, C2B3H5, C2B4H6, and C2B5H7; (3) the structure of C3Li4; and (4) ;the dimerization energies.of substituted beryllium hydrides.