The vibrational signatures of polyaromatic hydrocarbons on an ice surface
2019 ◽
Vol 15
(S350)
◽
pp. 468-470
Keyword(s):
AbstractWe use quantum chemical techniques to model the vibrational spectra of small aromatic molecules on a proton-ordered hexagonal crystalline water ice (XIh) model. We achieve a good agreement with experimental data by accounting for vibrational anharmonicity and correcting the potential energy landscape for known failures of density functional theory. A standard harmonic description of the vibrational spectra only leads to a broad qualitative agreement.
2020 ◽
Vol 41
(11)
◽
pp. 1411-1429
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Keyword(s):
2013 ◽
Vol 91
(9)
◽
pp. 872-878
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2019 ◽
Vol 1180
◽
pp. 163-169
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2021 ◽
2020 ◽
2014 ◽
Vol 122
◽
pp. 375-386
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2019 ◽
Vol 15
(S350)
◽
pp. 370-371
Keyword(s):