Structures and electron affinities of triatomic molecules consisting of Al, P and X (X = B, Al, Ga; C, Si, Ge; N, P, As; O, S and Se)

Tuoping Hu, Congjie Zhang, Fude Ren, Jun Ren, Wenhong Jia
Journal of Molecular Modeling 2009, 15 (2): 157-63
The structures and electronic properties of the triatomic molecules containing Al, P, X atoms (X = B, Al, Ga; C, Si, Ge; N, P, As; O, S and Se) and their anions are investigated at the B3LYP/cc-PVTZ and the B3LYP/aug-cc-PVTZ levels. The results show that the most stable structures of the anions are AlXP(-) (X = B, C, N) and PAlX(-) (X = S, Se), while for the neutral molecules, the most stable structures are PXAl (X = C, N and O). The order of the VDEs of the anions molecules and the AEAs of the neutral species are C < N < O < Si approximately Ge < P approximately As < Al = Ga < B < S approximately Se and C < O < N < Si approximately Ge < P approximately As < B < Al approximately Ga < S approximately Se, respectively.

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