Chemical Biology and Organic Chemistry, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands.
J Chem Phys. 2010 Jan 21;132(3):034504. doi: 10.1063/1.3282331.
The molecular geometry and the normal modes properties of coronene are investigated by means of DFT(B3LYP) and restricted/Hartree-Fock calculations utilizing basis sets of triple zeta+polarization quality. The interpretation of the infrared and Raman spectra of coronene, especially in solid state, is critically revised. The phantom bands in the solid state, previously not understood, are readily assigned after considering a minute out-of-plane molecular distortion from D(6h) to C(2h).
通过 DFT（B3LYP）和受限/哈特ree-fock 计算，利用三zeta+极化质量的基组，研究了 coronene 的分子几何形状和正则模式性质。对 coronene 的红外和拉曼光谱的解释，特别是在固态下，进行了批判性的修正。考虑到从 D（6h）到 C（2h）的微小面外分子变形后，以前无法理解的固态幻影带很容易被分配。
