HMX炸药特性的密度泛函理论

应用密度泛函理论(DFT)的B3LYP方法,在6-31G(d)和6-31++G(d)基组水平上对HMX炸药进行了研究,计算得到了中性分子和离子的稳定构型,并确定了分子的电离能。通过对HMX红外振动光谱的理论计算和研究,发现振动光谱主要分布在I(0~1 750 cm-1)和II(3 000~3 250 cm-1)两个区域,且整个红外光谱中振动峰的实际数目远小于简正振动的数目。此外,与中性分子的红外光谱相比,HMX+的谱线强度整体要大于HMX分子的谱线强度,且最强峰和次强峰与中性分子相比出现了明显的红移。

Characters of HMX Energetic Materials by Density Functional Theory

In this paper, the system of HMX energetic materials was studied at the 6-3 lG（d） and 6-3 l＋＋G（d） basis sets level, using the B3LYP method of de＇nsity＇functional theory. Through calculation, the most stable structures of the neutral molecule and ion were gained. Then, the ionization energy and infra-red spectrum of the neutral molecule were determined. The result shows that the infra red vibrational spectra mainly lie in two regions： I （0-1750 cm-1） and I1 （3000-3250 cm-1）, and the practicable number of the spectral line is less than the number of the normal modes. Besides, the integral intensity of the spectral lines in the ionic spectrum is much stronger than it in the neutral molecular spectrum. Compared with the positions of the strongest and stronger peaks in the neutral molecule spectrum, there is obvious red shift in the ionic spectrum.