Drużbicki Kacper, Mikuli Edward, Pałka Norbert, Zalewski Sławomir, Ossowska-Chruściel Mirosława D
Department of Chemical Physics, Faculty of Chemistry, Jagiellonian University , Ingardena 3, 30-060 Cracow, Poland.
J Phys Chem B. 2015 Jan 29;119(4):1681-95. doi: 10.1021/jp507241j. Epub 2015 Jan 20.
The polymorphism of resorcinol has been complementary studied by combining Raman, time-domain terahertz, and inelastic neutron scattering spectroscopy with modern solid-state density functional theory (DFT) calculations. The spectral differences, emerging from the temperature-induced structural phase transition, have been successfully interpreted with an emphasis on the low-wavenumber range. The given interpretation is based on the plane-wave DFT computations, providing an excellent overall reproduction of both wavenumbers and intensities and revealing the source of the observed spectral differences. The performance of the generalized gradient approximation (GGA) functionals in prediction of the structural parameters and the vibrational spectra of the normal-pressure polymorphs of resorcinol has been extensively examined. The results show that the standard Perdew, Burke, and Ernzerhof (PBE) approach along with its "hard" revised form tends to be superior if compared to the "soft" GGA approximation.
通过将拉曼光谱、时域太赫兹光谱和非弹性中子散射光谱与现代固态密度泛函理论（DFT）计算相结合，对间苯二酚的多晶型进行了补充研究。由温度诱导的结构相变产生的光谱差异已得到成功解释，重点关注低波数范围。给出的解释基于平面波DFT计算，能出色地整体再现波数和强度，并揭示观察到的光谱差异的来源。已广泛研究了广义梯度近似（GGA）泛函在预测间苯二酚常压多晶型的结构参数和振动光谱方面的性能。结果表明，与“软”GGA近似相比，标准的佩德韦、伯克和恩泽霍夫（PBE）方法及其“硬”修正形式往往更具优势。
