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The bond-dissociation energy D0 (Mn+ MnO) of Mn2 O+ was calculated by DFT at a generalized-gradient-approximation level using the Amsterdam density functional software package (ADF 2.3.0, Theoretical Chemistry, Vrije Universiteit, Amsterdam, 1997). The triple-zeta basis set with diffuse and polarization functions was employed on both Mn and O atoms. The frozen-core approximation was adopted for the Mn 1s-2p orbitals and the O 1s orbital. The exchange and correlation functionals were those of Becke [A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988)] and Perdew [J. P. Perdew, Phys. Rev. B 33, 8822 (1986)], respectively. The bond-dissociation energy was obtained as a difference between the atomization energies of Mn2 O+ and MnO.
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The bond-dissociation energy D0 (Mn+ MnO) of Mn2 O+ was calculated by DFT at a generalized-gradient-approximation level using the Amsterdam density functional software package (ADF 2.3.0, Theoretical Chemistry, Vrije Universiteit, Amsterdam, 1997). The triple-zeta basis set with diffuse and polarization functions was employed on both Mn and O atoms. The frozen-core approximation was adopted for the Mn 1s-2p orbitals and the O 1s orbital. The exchange and correlation functionals were those of Becke [A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988)] and Perdew [J. P. Perdew, Phys. Rev. B 33, 8822 (1986)], respectively. The bond-dissociation energy was obtained as a difference between the atomization energies of Mn2 O+ and MnO.
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edited by H.Haberland (Springer-Verlag, Berlin
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