Can Implicit Solvation Methods Capture Temperature Effects on the Infrared Features of Astrophysical Ices?
Astrophysical 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 o...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-02-01
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| Series: | Photochem |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-7256/5/1/5 |
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| Summary: | Astrophysical 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 CO<sub>2</sub> 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 CO<sub>2</sub> trapped in both amorphous (cold) and crystalline (warm) H<sub>2</sub>O 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 CO<sub>2</sub> in astrophysical ices and for interpreting observational data on ice composition and evolution. |
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| ISSN: | 2673-7256 |