Studies of C 1s → π* triplet states of carbon monoxide, benzene, ethylene, and acetylene

Autor:	J. T. Francis, C. Enkvist, S. Lunell, Adam P. Hitchcock
Rok vydání:	1994
Předmět:	Physics chemistry.chemical_classification Ethylene Electron energy loss spectroscopy General Physics and Astronomy Spectral line chemistry.chemical_compound Hydrocarbon chemistry Acetylene Molecule Atomic physics Benzene Carbon monoxide
Zdroj:	Canadian Journal of Physics. 72:879-884
ISSN:	1208-6045 0008-4204
Popis:	The (C 1s−1,π*) triplet states of carbon monoxide, benzene, ethylene, and acetylene have been studied using electron energy loss spectroscopy with low-energy (near-threshold) excitation. The singlet–triplet splitting for the (C 1s−1,π*) states of the hydrocarbon species were measured for the first time. Intermediate neglect of differential overlap (spectroscopic) (INDO/S) calculations within the equivalent cores approximation were used to calculate (1s−1, π*) singlet–triplet splittings. The calculated values are in reasonable agreement with the experimental values for the hydrocarbon species but are significantly underestimated for CO. A strong correlation between singlet–triplet splittings and oscillator strengths for the 1s → π* transitions was noted and rationalized in terms of the dependence of both factors on the spatial overlap of 1s and π* wave functions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::bcb75deb2bed79da3fdc9f4d19cd8fdf https://doi.org/10.1139/p94-115 Zobrazit plný text záznamu