DFT study of five-membered ring PAHs
DFT study of five-membered ring PAHs
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DOI：
10.1016/j.pss.2018.09.003
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发表时间：
2020-04-01
影响因子：
2.4
通讯作者：
Pathak, Amit
中科院分区：
文献类型：
--
作者：
Devi, Gauri;Buragohain, Mridusmita;Pathak, Amit
本工作报告的“密度泛函理论”（DFT）计算的PAH分子的五元环，以确定预期的区域的红外功能。富勒烯分子很有可能来源于ISM中的五元环PAH分子。讨论了电离和质子化对五元环多环芳烃分子的影响。对五元环多环芳烃分子进行了详细的振动分析，进一步与观测结果进行了比较，并确定了任何观测对应物。
This work reports a 'Density Functional Theory' (DFT) calculation of PAH molecules with a five-member ring to determine the expected region of infrared features. It is highly possible that fullerene molecule might be originated from five-membered ring PAH molecules in the ISM. Effect of ionization and protonation on five-membered ring PAH molecule is also discussed. A detail vibrational analysis of five-membered ring PAH molecule has been reported to further compare with observations and to identify any observational counterpart.