Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T)
Previous studies have shown that the weakly bonded H2S dimer demands high level quantum chemical calculations to reproduce experimental values. We investigated the hydrogen bonding of H2S dimer using MP2 and CCSD(T) levels of theory in combination with aug-cc-pV(D,T,Q)Z basis sets. More precisely, t...
| Main Authors: | Martins, João Batista Lopes, Quintino, Rabeshe P., Politi, José Roberto dos Santos, Sethio, Daniel, Gargano, Ricardo, Krakab, Elfi |
|---|---|
| Format: | Artigo |
| Language: | Inglês |
| Published: |
Elsevier B.V.
2021
|
| Subjects: | |
| Online Access: |
https://repositorio.unb.br/handle/10482/40194 https://doi.org/10.1016/j.saa.2020.118540 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|