作者
Cameron J Mackie, Alessandra Candian, Xinchuan Huang, Elena Maltseva, Annemieke Petrignani, Jos Oomens, Wybren Jan Buma, Timothy J Lee, Alexander GGM Tielens
发表日期
2015/12/14
期刊
The Journal of chemical physics
卷号
143
期号
22
出版商
AIP Publishing
简介
Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive …
引用总数
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