Diatomic bond lengths and vibrational frequencies: assessment of recently developed exchange-correlation functionals

摘要

Bond lengths and harmonic vibrational frequencies of 45 singlet ground state diatomic molecules, drawn evenly from three rows of the periodic table (Li-Br), are determined using Kohn-Sham theory with the HCTH93, HCTH407, 1/4, PBE, B3LYP, B97-2, and PBE0 exchange-correlation functionals. The highly parameterised 1/4 functional, which depends on the density and its gradient with no orbital exchange, provides the best overall performance. The 1/4 exchange-correlation enhancement factor plot differs considerably from that of HCTH93 and HCTH407. As demanded by the uniform density scaling condition, the curves of different Wigner-Seitz radius do not cross. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 31]