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• W2003375600 abstract "Structural, vibrational, and energetic properties of new molecular species, HSI and HIS are investigated for the first time using a state-of-the-art theoretical approach. These molecules can be easily differentiated by their geometric parameters and vibrational spectra. HSI is much more stable, and a direct unimolecular isomerization is very unlikely. Kinetics estimates predict that only at low temperatures there is a possibility of isolating HIS. For HS−I, we estimate a bond dissociation energy of 46.25 kcal/mol, and a heat of formation at 298.15 K of 12.84 kcal/mol. For the H2S + I2 → HSI + HI reaction enthalpy, we found 8.40 kcal/mol." @default.
• W2003375600 created "2016-06-24" @default.
• W2003375600 creator A5024929023 @default.
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• W2003375600 date "2008-06-01" @default.
• W2003375600 modified "2023-10-09" @default.
• W2003375600 title "Predicting new molecular species of potential interest to atmospheric chemistry: The isomers HSI and HIS" @default.
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• W2003375600 doi "https://doi.org/10.1016/j.cplett.2008.05.063" @default.
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