再论氮杂苯的振动光谱：非谐力场
Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields
摘要：
采用B 97 -1交换相关泛函和三重zeta加双极化（ZZ 2 P）基组的密度泛函理论（DFT），获得了氮杂苯系列（吡啶、哒嗪、嘧啶、吡嗪、均三嗪、1，2，3-三嗪、1，2，4-三嗪和均四嗪）和苯的非简谐力场和振动光谱。总的来说，由二阶振转微扰理论计算的基频与实验非常吻合。目前计算的非谐光谱的分辨率是这样的，它们代表了一个非常有用的工具，分配和解释的实验光谱，特别是在共振参与。
英文摘要：
Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) and benzene are obtained using density functional theory (DFT) with the B97-1 exchange-correlation functional and a triple-zeta plus double polarization (TZ2P) basis set. Overall, the fundamental frequencies computed by second-order rovibrational perturbation theory are in excellent agreement with experiment. The resolution of the presently calculated anharmonic spectra is such that they represent an extremely useful tool for the assignment and interpretation of the experimental spectra, especially where resonances are involved.
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