Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7708370 | International Journal of Hydrogen Energy | 2018 | 9 Pages |
Abstract
Theoretical investigations on the H2AuX (X = F-I) series have been performed at the CCSD(T) theoretical level with extended basis sets and the T-shaped stable structures were found. Mechanisms of Au-X and Auâ¯H2 interactions were explored by NBO analysis, natural resonance theory, electron density deformation analyses, delocalization index and visualized by reduced density gradient analyses. Periodic trends are found in the bond length, stability and covalent nature of the Au-X interactions. For Auâ¯H2 interactions, the delocalization index values and the electron density difference analysis show the “charge-shift covalent” type of interaction.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Xinying Li, Xue Cao,