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Temperature effects on anharmonic infrared spectra of large compact polycyclic aromatic hydrocarbons
KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Teoretisk kemi och biologi.
2019 (engelsk)Inngår i: Astronomy and Astrophysics, ISSN 0004-6361, E-ISSN 1432-0746, Vol. 622, artikkel-id A152Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Aims. Large compact polycyclic aromatic hydrocarbon molecules (PAHs) present special interest in the astrochemical community. A key issue in analyses of large PAHs is understanding the effect that temperature and anharmonicity have on different vibrational bands, and thus interpreting the infrared (IR) spectra for molecules under various conditions. Methods. Because of the huge amount of interactions/resonances in large PAHs, no anharmonic IR spectrum can be produced with static/time-independent ab initio method, especially for the molecules with D6h symmetry, e.g., coronene and circumcoronene. In this work, we performed molecular dynamics simulations to generate anharmonic IR spectra of coronene and circumcoronene. Results. The method is validated for small PAHs, i.e., naphthalene and pyrene. We find that the semiempirical method PM3 produces accurate band positions with an error <5 cm(-1). Furthermore, we calculate the spectra at multiple temperatures and find a clear trend toward band shifting and broadening.

sted, utgiver, år, opplag, sider
EDP SCIENCES S A , 2019. Vol. 622, artikkel-id A152
Emneord [en]
astrochemistry, techniques: spectroscopic, line: profiles, molecular data, ISM: lines and bands, methods: laboratory: molecular
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-244507DOI: 10.1051/0004-6361/201834518ISI: 000458360200001Scopus ID: 2-s2.0-85061738025OAI: oai:DiVA.org:kth-244507DiVA, id: diva2:1301504
Merknad

QC 20190402

Tilgjengelig fra: 2019-04-02 Laget: 2019-04-02 Sist oppdatert: 2019-04-04bibliografisk kontrollert

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