Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (4): 648.

• Articles • Previous Articles     Next Articles

Quantum Chemical Study of Transition Metal Chromium-PhosphorousBinary Clusters CrP4+ and CrP8+

WANG Su-Fan1,2, FENG Ji-Kang1, SUN Chia-Chung1, GAO Zhen2, KONG Fan-Ao2   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2000-12-20 Online:2002-04-24 Published:2002-04-24

Abstract: The possible geometrical structures and relative stability of transition metal chromium-phospho-rous clusters CrP4+ and CrP8+ are explored by means of density functional theory (DFT) quantum chemicalcalculations (B3LYP).The most stable geometrical structure of CrP4+ and CrP8+ are obtained.The conclu-sion may be used to explain the relative laser photodissociation experiment.

Key words: Chromium-phosphorous binary clusters, Geometry, Electronic structure

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