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高等学校化学研究 ›› 2001, Vol. 17 ›› Issue (2): 202-206.

• Articles • 上一篇    下一篇

A Theoretical Study of the Mechanism for the Photodecomposition of AgN3

SHI Shou-heng, SHI Chuan, Zhang Shao-yin, Dai Hong-yi   

  1. Dalian College of Light Industry, Dalian 116034, P. R. China
  • 收稿日期:2000-01-16 出版日期:2001-04-24 发布日期:2011-08-04
  • 基金资助:

    Silver azide|Decomposition mechanism|Ab initio calculation

A Theoretical Study of the Mechanism for the Photodecomposition of AgN3

SHI Shou-heng, SHI Chuan, Zhang Shao-yin, Dai Hong-yi   

  1. Dalian College of Light Industry, Dalian 116034, P. R. China
  • Received:2000-01-16 Online:2001-04-24 Published:2011-08-04
  • Supported by:

    Supported by the National Natural Science Foundation of China(No.29703003).

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摘要： Recently some new apparatuses have been developed to study the thermal decomposition and the photodecomposition mechanism of silver azide with some new experimental results. We anal ysed the experimental results with ab initio calculations (CASSCF, valence CI, MC-CEPA, ACPF and CEPA), assigned the spectrum structure of AgN3, plotted the potential energy curves of AgN3 and reinterpreted the photodecomposition mechanism of silver azide. The poten tial energy curves of the two lowest singlet and the two lowest triplet valence states of AgN3 a long AgN-NN distance R2 show that the two singlet valence states are involved in the photodisso ciation of AgN3, proved by the two peaks at 2.18 and 2.23 eV which are the results of the elec tron transition from the ground state to the two singlet valence states respectively.

关键词: Silver azide, Decomposition mechanism, Ab initio calculation

Abstract: Recently some new apparatuses have been developed to study the thermal decomposition and the photodecomposition mechanism of silver azide with some new experimental results. We anal ysed the experimental results with ab initio calculations (CASSCF, valence CI, MC-CEPA, ACPF and CEPA), assigned the spectrum structure of AgN3, plotted the potential energy curves of AgN3 and reinterpreted the photodecomposition mechanism of silver azide. The poten tial energy curves of the two lowest singlet and the two lowest triplet valence states of AgN3 a long AgN-NN distance R2 show that the two singlet valence states are involved in the photodisso ciation of AgN3, proved by the two peaks at 2.18 and 2.23 eV which are the results of the elec tron transition from the ground state to the two singlet valence states respectively.

Key words: Silver azide, Decomposition mechanism, Ab initio calculation