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:
Zdroj: The Journal of Chemical Physics. 96:6389-6398
ISSN: 1089-7690
0021-9606
DOI: 10.1063/1.462633
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