| Autor: |
Batista-Romero, Fidel A., Pajón-Suárez, Pedro, Bernal-Uruchurtu, Margarita I., Hernández-Lamoneda, Ramón |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 2015, Vol. 143 Issue 9, p1-8, 8p, 1 Color Photograph, 1 Diagram, 7 Charts, 1 Graph |
| Abstrakt: |
The performance of local correlation methods is examined for the interactions present in clusters of bromine with water where the combined effect of hydrogen bonding (HB), halogen bonding (XB), and hydrogen-halogen (HX) interactions lead to many interesting properties. Local methods reproduce all the subtleties involved such as many-body effects and dispersion contributions provided that specific methodological steps are followed. Additionally, they predict optimized geometries that are nearly free of basis set superposition error that lead to improved estimates of spectroscopic properties. Taking advantage of the local correlation energy partitioning scheme, we compare the different interaction environments present in small clusters and those inside the 5126² clathrate cage. This analysis allows a clear identification of the reasons supporting the use of local methods for large systems where non-covalent interactions play a key role. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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