Fu Aiping, Du Dongmei, Zhou Zhengyu
Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165, People's Republic of China.
Spectrochim Acta A Mol Biomol Spectrosc. 2003 Jan 15;59(2):245-53. doi: 10.1016/s1386-1425(02)00169-5.
Density functional theory (DFT) calculations using Becke's exchange in conjunction with Lee-Yang-Parr's correlation functionals (BLYP), Becke's three-parameter hybrid DFT/HF method using Lee-Yang-Parr's correlation functionals (B3LYP) and ab initio Hartree-Fock (HF) method have been carried out to investigate the structure and vibrational spectra of acridine and phenazine. Structural parameters obtained by B3LYP/6-31G* geometry optimization are in good agreement with available experimental data. The raw BLYP non-CH stretching frequencies approximate the experimental results much better than the HF results with the mean absolute deviation about 16 cm(-1). The scaled B3LYP frequencies are more reliable than that of the BLYP and HF methods with the mean absolute deviation about 17 cm(-1). On the basis of the comparison between calculated and experimental results, assignments of fundamental vibrational modes are examined. Also the structure and vibrational frequencies are compared with those of anthracene, pyridine and benzene to study the similarities and differences.
使用结合了李-杨-帕尔相关泛函（BLYP）的贝克交换、使用李-杨-帕尔相关泛函的贝克三参数混合密度泛函理论/哈特里-福克（B3LYP）方法以及从头算哈特里-福克（HF）方法进行了密度泛函理论（DFT）计算，以研究吖啶和吩嗪的结构与振动光谱。通过B3LYP/6 - 31G*几何优化得到的结构参数与现有的实验数据吻合良好。原始的BLYP非CH伸缩频率比HF结果更接近实验结果，平均绝对偏差约为16 cm⁻¹。缩放后的B3LYP频率比BLYP和HF方法更可靠，平均绝对偏差约为17 cm⁻¹。在计算结果与实验结果比较的基础上，对基本振动模式进行了归属研究。此外，还将其结构和振动频率与蒽、吡啶和苯的结构和振动频率进行比较，以研究它们的异同。
