The C1s core shake‐up spectra of alkene molecules: An experimental and theoretical study
| Autor: | S. Lunell, Nestor Correia, Christer Enkvist, S. Svensson, A. Naves de Brito, M. P. Keane, B. Sjögren |
|---|---|
| Rok vydání: | 1992 |
| Předmět: |
chemistry.chemical_classification
Photoemission spectroscopy Alkene Stereochemistry General Physics and Astronomy Electronic structure Configuration interaction Hyperconjugation Molecular electronic transition Spectral line Polyacetylene chemistry.chemical_compound chemistry Computational chemistry Physical and Theoretical Chemistry |
| Zdroj: | The Journal of Chemical Physics. 96:6389-6398 |
| ISSN: | 1089-7690 0021-9606 |
| Popis: | The C1s core photoelectron spectra of a series of alkene molecules, ethene, propene, 1‐butene, cis and trans 2‐butene, 2‐methyl‐propene, and 1‐pentene are discussed. The experimental spectra are assigned using intermediate neglect of differential overlap‐configuration interaction (INDO‐CI) calculations and comparative discussions. It is shown that hyperconjugation is a useful concept in the assignment of the transitions. INDO‐CI is shown to give a reasonable description of the low energy part of the spectra. The results are used in the discussion of molecular models for the interpretation of the electronic structure of polyacetylene. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|