Predicting new molecular species of potential interest to atmospheric chemistry: The isomers HSI and HIS
Energetics of the isomerization of new molecular species: HSI → TS → HIS. 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 g...
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| Published in: | Chemical physics letters Vol. 459; no. 1; pp. 77 - 81 |
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| Format: | Journal Article |
| Language: | English |
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Elsevier B.V
27-06-2008
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| Abstract | Energetics of the isomerization of new molecular species: HSI
→
TS
→
HIS.
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 H
2S
+
I
2
→
HSI
+
HI reaction enthalpy, we found 8.40
kcal/mol. |
|---|---|
| AbstractList | Energetics of the isomerization of new molecular species: HSI
→
TS
→
HIS.
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 H
2S
+
I
2
→
HSI
+
HI reaction enthalpy, we found 8.40
kcal/mol. |
| Author | Hermoso, Willian Ornellas, Fernando R. |
| Author_xml | – sequence: 1 givenname: Willian surname: Hermoso fullname: Hermoso, Willian – sequence: 2 givenname: Fernando R. surname: Ornellas fullname: Ornellas, Fernando R. email: frornell@usp.br |
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| Snippet | Energetics of the isomerization of new molecular species: HSI
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TS
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HIS.
Structural, vibrational, and energetic properties of new molecular species, HSI and... |
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| Title | Predicting new molecular species of potential interest to atmospheric chemistry: The isomers HSI and HIS |
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