Can Implicit Solvation Methods Capture Temperature Effects on the Infrared Features of Astrophysical Ices?

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dc.contributor.authorBonfim, Victor de Souza A.
dc.contributor.authorOliveira, Daniel Augusto Barra de
dc.contributor.authorFantuzzi, Felipe
dc.contributor.authorPilling, Sergio
dc.date.accessioned2025-08-14T17:53:23Z
dc.date.available2025-08-14T17:53:23Z
dc.date.issued22025
dc.description.abstractAstrophysical ices play a crucial role in the chemistry of cold interstellar environments. However, their diverse compositions, temperatures, and grain morphologies pose significant challenges for molecular identification and quantification through infrared observations. We investigate the ability of implicit solvation approaches to capture temperature-dependent infrared spectral features of CO2 molecules embedded in astrophysical ice analogues, comparing their performance to that of explicit ice models and experimental data. Using DFT calculations and vibrational frequency scaling, we model CO2 trapped in both amorphous (cold) and crystalline (warm) H2O ice clusters. The implicit model qualitatively identifies certain trends but fails to reliably capture the magnitude of frequency shifts and band strengths. Explicit models correctly reproduce the gas-to-solid redshifts for both the asymmetric stretch and bending modes; however, neither approach successfully replicates the experimentally observed temperature-dependent trend in the bending mode. While continuum-like methods may be useful as first-order approximations, explicit modelling of the molecular environment is essential for accurately simulating the infrared spectral behaviour of CO2 in astrophysical ices and for interpreting observational data on ice composition and evolution.
dc.description.physical17 p.
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.uriCNPq (406804/2022-2; 302985/2018-2 and 302608/2022-2) FAPESP (2016/22018-7 and 2024/05115-5)
dc.format.mimetypePDF
dc.identifier.affiliationUniversidade Federal do Norte do Tocantins
dc.identifier.affiliationUniversidade de Brasília
dc.identifier.affiliationUniversity of Kent
dc.identifier.affiliationUniversidade do Vale do Paraíba
dc.identifier.bibliographicCitationOLIVEIRA, D. A. B. et al. Can Implicit Solvation Methods Capture Temperature Effects on the Infrared Features of Astrophysical Ices? Photochem, v. 5, n. 1, p. 1-17, 2025. Disponível em: 10.3390/photochem5010005.
dc.identifier.doi10.3390/photochem5010005
dc.identifier.urihttps://repositorio.univap.br/handle/123456789/1016
dc.language.isoen_US
dc.publisherMDPI
dc.rights.holderPhotochem
dc.subject.keywordAstrochemistry
dc.subject.keywordAstrophysical ices
dc.subject.keywordDensity functional theory
dc.subject.keywordInfrared spectroscopy
dc.titleCan Implicit Solvation Methods Capture Temperature Effects on the Infrared Features of Astrophysical Ices?
dc.typeArtigos de Periódicos

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