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Abstract: (Chemical Abstract 1999, 131:149481)
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Møller-Plesset (MP2) and Becke-3-Lee-Yang-Parr (B3LYP) calculations have been used to compare the
geometrical parameters, hydrogen-bonding properties, vibrational frequencies
and relative energies for several X- and X+
hydrogen peroxide complexes. The geometries and interaction energies
were corrected for the basis set superposition error (BSSE) in all the complexes
(1-5), using the full counterpoise method,
yielding small BSSE values for the 6-311+G(3df,2p) basis set used.
The interaction energies calculated ranged from medium to strong hydrogen-bonding
systems (1-3) and strong electrostatic interactions (4 and 5).
The molecular interactions have been characterized using
the Atoms in Molecules theory (AIM), and by the analysis of the vibrational
frequencies.
The minima on the BSSE-counterpoise corrected potential energy surface (PES)
have been determined as described by S. Simón, M. Duran and J.J. Dannenberg,
and the results were compared with the uncorrected PES.
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