最低单态和三态硝基甲烷的分子结构与红外光谱的理论研究

文章运用密度泛函方法B3LYP/6-311++G(2d,2P)研究了最低单态和三态硝基甲烷单分子的电子结构和红外频率,绘制了分子在这两种电子态下的红外振动光谱,对它们的红外振动频率进行了理论归属,分析并比较了两种电子态下分子结构和红外振动情况的变化,结果发现三态的硝基甲烷分子的结构要比基态分子结构稍显松散,稳定性下降,分子振动模式中NO2的相关振动有所加强,红外光谱线左移.因此,最低三态分子沿C-N键分裂而致分子分解的可能性较大.

Study of the Geometriy and Frequency for the Lowest Singlet and Triplet States of Nitromethane

The structures and vibrational frequencies of the lowest singlet and triplet states of nitromethane are investigated by means of the B3LYP/6-311++G(2d,2P)method.Infrared spectrum of the lowest singlet and triplet states of nitromethane have been drawn respectively.It is found that the structure of the lowest triplet state of nitromethane is a more unstable equilibrium.With analyzing the change in vibrational modes from the ground states to the lowest triplet state at B3LYP/6-311++G(2d,2P)level,we can draw a...