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Journal of Molecular Modeling

, Volume 15, Issue 2, pp 157–163 | Cite as

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 HuEmail author
  • Congjie Zhang
  • Fude Ren
  • Jun Ren
  • Wenhong Jia
Original Paper
  • 135 Downloads

Abstract

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 ≈ Ge < P ≈ As < Al = Ga < B < S ≈ Se and C < O < N < Si ≈ Ge < P ≈ As < B < Al ≈ Ga < S ≈ Se, respectively.

Keywords

AEAs Stability Structure VDEs 

Notes

Acknowledgment

This work was financially supported from the Natural Science Foundation of Shanxi Province (2007011033) and the Program of the Technological Industrialization in University of Shanxi Province (20070308) and Youth Fund of North University of China.

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • Tuoping Hu
    • 1
    Email author
  • Congjie Zhang
    • 2
  • Fude Ren
    • 3
  • Jun Ren
    • 3
  • Wenhong Jia
    • 2
  1. 1.Department of Chemistry, College of ScienceNorth University of ChinaTaiyuanChina
  2. 2.School of Chemistry & Materials ScienceShaanxi Normal UniversityXi’anChina
  3. 3.College of Chemical Engineering and EnvironmentNorth University of ChinaTaiyuanChina

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