Cargando…
Reassessing the Composition of Hybrid Orbitals in Contemporary VB Calculations
[Image: see text] Large variations in the ratios between the p and s components of individual hybrid orbitals that have been observed in contemporary ab initio VB calculations are reassessed, and links are established to specific energy terms that drive bond formation. It is demonstrated that the ra...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10278127/ https://www.ncbi.nlm.nih.gov/pubmed/37257152 http://dx.doi.org/10.1021/acs.jpca.3c01857 |