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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. April 2005, Volume 4, Number 4, 279-308

Avoided Curves Crossings of the Rydberg [(AHa+)(e-)Rydberg] (a = 2-4) Radical
Jong Keun Park
Internet Electron. J. Mol. Des. 2005, 4, 279-308

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Abstract:
Potential energy curves of the ground and low lying excited states for the dissociation of the Rydberg AHa (NH4, H3O, H2F; 11 electron species) radical into [AHb + Hc; b = 1-3, c=1-2, b+c = a] have been calculated using ab initio Hartree-Fock (HF) and singly and doubly excited configuration interaction (SDCI) methods with a large basis set including Rydberg basis functions. In the ground and excited correlation curves, the potential curves of the [(AHa+)(e-)Rydberg] radical diabatically correlate to the [AHb (n→3s, 3p) + Hc] and the [AHb+ + Hc-] asymptotes. At shorter than R(AH) ≅ 2.0 Å, the avoided curve crossings between the dissociative diabatic states of the [(AHa+)(e-)Rydberg] radical and the repulsive diabatic states emerging from the antibonding interactions of the [AHb (n→3s, 3p) + Hc] asymptotes are found mainly. While, at larger than R((AH) ≅ 2.0 Å, the avoided curve crossings between the attractive diabatic states emerging from a bonding interaction of the [AHb+ + Hc-] asymptotes and the repulsive diabatic states from the antibonding orbitals of its asymptotes are found. A maximum position of the potential energy barrier of the ground correlation curve is located out of line of those of the excited states. The potential energy barriers formed by some avoided curve crossings are found to be relatively low. The potential wells are shallowly quasibound. The potential energy gaps between the Rydberg AHa radical and its dissociation asymptotes are very low. The relative stabilities of metastable states from NH4 to H2F are decrease monotonously.

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