4-氨基-1，2，4-三唑-5-酮的分子结构和晶体能带结构的理论研究

Theoretical Study on Molecular Structure and Crystal Band Structure of 4-Amino-1,2,4-triazol-5-one

应用阿姆斯特丹(ADF)的密度泛函理论(DFT)方法对4-氨基-1,2,4-三唑-5-酮(ATO)进行了几何优化和频率计算,通过变换基组和相对论效应,对所得结果进行了比较。提供了计算所得的几何构型参数、原子间Mayer键级、原子净电荷和前沿轨道能量及组成。比较发现在ADF程序中基组对计算结果影响较大,采用TZP基组与实验相符最好。运用晶体场理论计算了ATO的晶体能带结构和态密度,其性质接近绝缘体。

The density-functional theory （DFT） method of the Amsterdam density functional （ADF） was used to calculate the geometry and frequency of 4-amino-1 ,2,4-triazol-5-one （ATO）. The calculated results were compared through varying basis sets and relativity effect. The geometry, Mayer bond orders, net charges of atoms, frontier orbital energy and the main atomic orbital percentage were calculated. Results indicate that the basis sets in ADF program have a great influence on the calculation. Results obtained by the basis set of TZP are good conformity with the experimental. The crystal field theory was used to calculate the energy band structure and density of state （DOS） on ATO. The properties of ATO are similar to insulators.