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A Theoretical Study of the Mechanism forthe Photodecomposition of AgN_3

         

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.

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