Ab initio calculations of F-H-Br system with linear geometry
| Autor: | Dmytro Babyuk, Jacek Korchowiec, Yaryna Motovylina |
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| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: | |
| Zdroj: | Current Chemistry Letters, Vol 5, Iss 1, Pp 1-6 (2016) |
| Druh dokumentu: | article |
| ISSN: | 1927-7296 1927-730X |
| DOI: | 10.5267/j.ccl.2015.10.003 |
| Popis: | Two potential energy surfaces 1 2A1 and 1 2B1 for linear geometry of F-H-Br system have been computed with aug-cc-pVQZ basis set using dynamically weighted state averaged MCSCF followed by MRCI-F12 method. State 1 2A1 has smaller barrier height (3.49 kcal/mol) than 1 2B1. (13.6 kcal/mol). The latter has deep van der Waals well in Br-HF valley (2.12 kcal/mol). |
| Databáze: | Directory of Open Access Journals |
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