羰基振动频率的理论计算模拟

Study on Simulation of Vibrant Frequency of Carbonyl

分子中具有红外活性的两个原子间的振动频率与化学键的力常数及折合质量有关。本工作将力常数和折合质量的比值表示成理论计算结果中原子的电荷、化学键的键长和键级等信息的函数 ,由此建立起理论计算与实验红外光谱频率之间的联系。结果显示 :理论计算结果与实验测定频率之间具有较好的线性关系。表明了本工作所做的探索对红外谱图谱峰的归属和解析具有进一步研究的意义。

The vibrant frequency of carbonyl is concerned with the force constant and convert mass of the carbonyl.The ratio of force constant and convert mass was expressed a function of electric charge, bond length and bond order etc.The relationship between theoretical calculation frequency and experimental one was built. Results show that there is a good linear relation between them. And also pointed out that it is helpful for attribution and analysis of IR spectra.