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Pseudo-Jahn-Teller effect in Si 4 X 4 (X = F, Cl, Br, I) molecules: a theoretical investigation
| Content Provider | Semantic Scholar |
|---|---|
| Author | Nilchi, Masoomeh Ghiasi, Reza Nasab, Esmat Mohammadi |
| Copyright Year | 2019 |
| Abstract | The instabilityof planar rings in Ge4X4 (X=F, Cl, Br, I)moleculesdue to the pseudo Jahn-Teller effect (PJTE) was investigated as anoriginal PJTE study. Optimization and the following frequency calculations in these molecules illustratedthat all of these compounds were unstable in highsymmetry planar (with D4hsymmetry) geometry and their structures were puckered to lower C2hsymmetry stable geometry. Moreover, the vibronic couplinginteraction between 1 A1g ground and the first 1 Eg excited states via ( 1 A1g + 1 Eg) ⊗eg PJTE problem was the reasons for the symmetry breaking phenomenon and non-planarity of the four-member ring in those series. |
| Starting Page | 567 |
| Ending Page | 574 |
| Page Count | 8 |
| File Format | PDF HTM / HTML |
| DOI | 10.1080/00268976.2018.1527961 |
| Volume Number | 117 |
| Alternate Webpage(s) | http://iranjoc.qaemiau.ac.ir/article_663441_08c7fe45318be67288fb0deabfccec55.pdf |
| Alternate Webpage(s) | https://doi.org/10.1080/00268976.2018.1527961 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |