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Probing computational methodologies in predicting mid-infrared spectra for large polycyclic aromatic hydrocarbons

Abstract:

We extend the prediction of vibrational spectra to large sized polycyclic aromatic hydrocarbon (PAH) molecules comprising up to ∼1500 carbon atoms by evaluating the efficiency of several computational chemistry methodologies. We employ classical mechanics methods (Amber and Gaff) with improved atomic point charges, semi-empirical (PM3, and density functional tight binding), and density functional theory (B3LYP) and conduct global optimizations and frequency calculations in order to investigat...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1093/mnras/stac976

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Institution:
University of Oxford
Division:
MPLS
Department:
Physics
Sub department:
Astrophysics
Oxford college:
Hertford College
Role:
Author
ORCID:
0000-0002-8524-8413
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Publisher:
Oxford University Press Publisher's website
Journal:
Monthly Notices of the Royal Astronomical Society Journal website
Volume:
513
Issue:
3
Pages:
3663-3681
Publication date:
2022-04-20
Acceptance date:
2022-04-04
DOI:
EISSN:
1365-2966
ISSN:
0035-8711
Language:
English
Keywords:
Pubs id:
1266312
Local pid:
pubs:1266312
Deposit date:
2022-07-01

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