氟奋乃静的密度泛函理论研究
Study on Density Functional Theory of Fluphenazine

本研究运用了密度泛函理论框架下的B3LYP算法，并在6-31G (d)基组层次上深入探究了氟奋乃静分子的理论特性，成功获取了该分子的稳定结构及对应的红外光谱图。通过对红外光谱的细致分析，我们依据分子振动模式的差异性，将光谱区间划分为三个主要部分：低频区(0~500) cm^？1、中频区(500~3000) cm^？1和高频区(3000~4000) cm^？1三个区域。研究表明，由于简并振动模式的存在以及部分振动模式不具备无红外活性，导致红外光谱图中实际显现的谱线条数少于理论上的简正振动总数。
This study uses B3LYP algorithm within the framework of Density Functional Theory (DFT) and conducts an in-depth exploration of the theoretical characteristics of the fluphenazine molecule at the 6-31G(d) basis set level. The stable structural features of the molecule and its corresponding infrared spectrum were successfully obtained. After meticulous analysis of the infrared spectroscopy graph, we divided the spectral range into three main parts based on the differences in molecular vibration modes: the low-frequency region (0~500) cm^？1, the mid-frequency region (500~3000) cm^？1 and the high-frequency region (3000~4000) cm^？1. Due to the existence of degenerate vibrational modes and the lack of infrared activity in some vibrational modes, the actual number of spectral lines displayed in the infrared spectrum is less than the total number of theoretical normal vibrations.