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http://hdl.handle.net/123456789/4939Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Sathyamurthy, Narayanasami | - |
| dc.date.accessioned | 2023-08-21T08:24:05Z | - |
| dc.date.available | 2023-08-21T08:24:05Z | - |
| dc.date.issued | 2021 | - |
| dc.identifier.citation | The European Physical Journal D, 75(3). | en_US |
| dc.identifier.uri | https://doi.org/10.1140/epjd/s10053-021-00118-3 | - |
| dc.identifier.uri | http://hdl.handle.net/123456789/4939 | - |
| dc.description | Only IISERM authors are available in the record. | en_US |
| dc.description.abstract | The effect of confinement on ammonia inversion inside C50 (D5h) and C60 (Ih) fullerenes has been investigated. Calculations at the DFT(M06-2X)/6-311G** level of theory suggest that NH3 is stable inside both C50 and C60 by −8.6 and −23.8 kcal mol−1, respectively. While the barrier for inversion of the free NH3 molecule is estimated to be 1896 cm−1, it increases to 1972 cm−1 and 2108 cm−1, respectively, inside C50 and C60. The results also reveal that the magnitude of splitting of the bound states below the barrier in the symmetric double-well potential decreases inside both the C50 and C60 cages. | en_US |
| dc.language.iso | en_US | en_US |
| dc.publisher | Springer Link | en_US |
| dc.subject | confinement | en_US |
| dc.subject | ammonia | en_US |
| dc.subject | Effect | en_US |
| dc.subject | inversion | en_US |
| dc.title | Effect of confinement on ammonia inversion | en_US |
| dc.type | Article | en_US |
| Appears in Collections: | Research Articles | |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| Need To Add…Full Text_PDF. | Only IISERM authors are available in the record. | 15.36 kB | Unknown | View/Open |
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