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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Thermochemistry and Infrared Spectroscopy of Neutral and Cationic Iron-Polycyclic Aromatic Hydrocarbon Complexes of Astrophysical Interest:Fundamental Density Functional Theory Studies
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Thermochemistry and Infrared Spectroscopy of Neutral and Cationic Iron-Polycyclic Aromatic Hydrocarbon Complexes of Astrophysical Interest:Fundamental Density Functional Theory Studies

机译：天文学兴趣的中性和阳离子铁-多环芳烃配合物的热化学和红外光谱：基本密度泛函理论研究

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摘要

This paper reports extensive calculations on the structural,thermodynamic,and mid-infrared spectroscopic properties of neutral and cationic model iron-polycyclic aromatic hydrocarbon(PAH)complexes of astrophysical interest for three PAHs of increasing size,namely,naphthalene(C10H8),pyrene(C16H10),and coronene(C24H12).Geometry optimizations and frequency calculations were performed using hybrid Hartree-Fock/density functional theory(DFT)methods.The use of DFT methods is mandatory in terms of computational cost and efficiency to describe the electronic and vibrational structures of such large organometallic unsaturated species that present several low-energy isomers of different structures and electronic and spin states.The calculated structures for the low-energy isomers of the model Fe-PAH and Fe-PAH~+complexes are presented and discussed.Iron-PAH binding energies are extracted,and the consequences of the coordination of iron on the infrared spectra of neutral and cationic PAHs are shown with systematic effects on band intensities and positions being demonstrated.The first results are discussed in terms of astrophysical implications.This work is the first step of an ongoing effort in our group to understand the photophysics and spectroscopy of iron-PAH complexes in the conditions of the interstellar medium using a synergy between observations,laboratory experiments,and theory.
机译：本文报道了对三种增加尺寸的PAH（即萘（C10H8），py（使用混合Hartree-Fock /密度泛函理论（DFT）方法进行几何优化和频率计算。在计算成本和效率方面必须使用DFT方法来描述电子和振动这种大的有机金属不饱和物种的结构呈现出几种不同结构，电子态和自旋态的低能异构体。本文介绍并讨论了Fe-PAH和Fe-PAH〜+络合物模型的低能异构体的计算结构。提取铁-PAH的结合能，研究铁配位对中性和阳离子PAHs红外光谱的影响证明了对带强度和位置的系统影响。首先从天体物理意义上讨论了第一个结果。这项工作是我们小组继续努力了解条件下铁-PAH络合物的光物理和光谱学的第一步。利用观测，实验室实验和理论之间的协同作用来确定星际介质。

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