Ja. Dobado et al., AB-INITIO MOLECULAR STUDY OF HYDROGEN-PEROXIDE - APPLICATION OF DENSITY-FUNCTIONAL METHODS, Journal of molecular structure. Theochem, 433, 1998, pp. 181-192
A systematic study of the abilities of a broad family of density funct
ional methods and basis sets has been carried out on hydrogen peroxide
. Calculations have been performed using different basis sets from 3-2
1G to 6-311 + G(3d, 2p). Various local and non-local exchange, exchang
e-correlation and hybrid functionals have been applied in order to stu
dy the structure, energetic and vibrational properties of hydrogen per
oxide. Comparison with experimental data and also with results from ab
initio methods (HF and correlated levels) shows a good performance of
non-local density functional methods for the description of the hydro
gen peroxide geometry, especially the torsion angle tau, when we use b
asis sets of sufficient quality (at the least basis sets with a polari
zation function on oxygen). Different density functionals have been us
ed in order to study cia and trans rotational transition states, using
6-31G(2d,p) and 6-31 + Cr(2d.p) basis sets. The calculated torsional
barriers and zero-point vibrational energies (ZPEs) are in very good a
greement with experimental values. (C) 1998 Elsevier Science B.V. All
right reserved.