The influence of molecular vicinity (expressed in terms of dielectric constant) on the infrared spectra of embedded species in ices and solid matrices

Pilling, S.; Bonfim, Victor S.

doi:10.1039/c9ra10136e

RSC Adv.

2020

DOI: 10.1039/c9ra10136e

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The influence of molecular vicinity (expressed in terms of dielectric constant) on the infrared spectra of embedded species in ices and solid matrices

S. Pilling

Victor S. Bonfim

Abstract: In this theoretical work we evaluate how the chemical environment influences some features presented in the infrared spectrum, such as band intensities and band location of embedded species in icy matrices.

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Cited by 10 publications

References 43 publications

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Optimized infrared spectrum of (H2O)m:(HCN)n$$ {\left({H}_2O\right)}_m:{(HCN)}_n $$ mixtures

Freitas,

Pansini,

Varandas

2024

J Comput Chem

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Using density functional theory at D3‐B3LYP/aug‐cc‐pVDZ level combined with the conductor‐like polarizable continuum model (CPCM) solvent model, a study of the IR spectrum of :HCN mixtures is reported. The CPCM solvent effect notably enhances the accuracy of the IR spectra compared to gas‐phase calculations, while the dielectric constant value has minimum impact on the final spectrum. An optimized methodology is suggested that effectively minimizes the root mean square deviation between theoretical and experimental data. This novel approach not only enhances the quality of the final IR spectra but also captures relevant spectral features, highlighting its potential to decipher molecular interactions in such intricate mixtures.

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Optimized infrared spectrum of (H2O)m:(HCN)n$$ {\left({H}_2O\right)}_m:{(HCN)}_n $$ mixtures

Freitas,

Pansini,

Varandas

2024

J Comput Chem

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show abstract

Mapping the evolution of pure CO2 ices irradiated by ions, UV, and electrons using the upgraded PROCODA code (employing an effective rate constant ordering by thermochemistry data)

Pilling

Rocha

Carvalho

et al. 2023

Advances in Space Research

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Modeling the chemical evolution and kinetics of pure H2O Ices under various types of radiation employing the PROCODA code

da Silveira,

Pilling

2024

Advances in Space Research

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The influence of molecular vicinity (expressed in terms of dielectric constant) on the infrared spectra of embedded species in ices and solid matrices

Abstract: In this theoretical work we evaluate how the chemical environment influences some features presented in the infrared spectrum, such as band intensities and band location of embedded species in icy matrices.

Cited by 10 publications

References 43 publications

Optimized infrared spectrum of (H2O)m:(HCN)n$$ {\left({H}_2O\right)}_m:{(HCN)}_n $$ mixtures

Optimized infrared spectrum of (H2O)m:(HCN)n$$ {\left({H}_2O\right)}_m:{(HCN)}_n $$ mixtures

Mapping the evolution of pure CO2 ices irradiated by ions, UV, and electrons using the upgraded PROCODA code (employing an effective rate constant ordering by thermochemistry data)

Modeling the chemical evolution and kinetics of pure H2O Ices under various types of radiation employing the PROCODA code

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