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为了研究叠氮化物的热解与光解机理发展了一些新式仪器,得到了一些与早期不同的实验结果。用量子化学从头计算方法(CASSCF,CI,MC CEPA,ACPF和CEPA)分析了实验结果和叠氮化银的光谱结构,描绘了叠氮化银光解的势能曲线,重新解释了其光解机理。沿着AgN -NN间的距离R2 所画的两个最低的三重态的势能曲线指示出,两个最低的单态势能曲线是叠氮化银的光解反应途径,在 2.18eV和 2.2 3eV处的两峰是基态分别向两个单态跃迁的结果
In order to study the pyrolytic and photolysis mechanism of azides, some new instruments have been developed, and some experimental results different from the earlier ones have been obtained. The experimental results and the spectral structure of silver azide were analyzed by ab initio calculation methods (CASSCF, CI, MC CEPA, ACPF and CEPA), and the potential energy curves of photolysis of silver azide were described. The photolysis mechanism . The two lowest triplet potential energy curves plotted along the distance R2 between AgN-NN indicate that the two lowest singlet potential energy curves are the photolytic reaction pathways for silver azide, at 2.18eV and 2.2eV The two peaks are the result of the transition from the ground state to two singlet states respectively