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A theoretical investigation of four electronic states of C6− and the ground state of linear C6

✍ Scribed by Stefan Schmatz; Peter Botschwina

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
534 KB
Volume
235
Category
Article
ISSN
0009-2614

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✦ Synopsis

Large-scale open-shell coupled cluster calculations have been carried out for the four lowest doublet states of C~ and the ground state of linear C 6. They strongly support the assignment of the peaks at 607.7 and 586.5 nm observed in neon matrix isolation experiments to the 0 ° and 31 transitions within the electronic band (~ 2IIg ~-X 21-Iu of C~. The vibrational structure of the photoelectron spectrum of C~ has been calculated; the 15 transition is calculated to have 42% intensity with respect to the adiabatic peak. Some misassignments of the experimental threshold photodetachment and autodetachment spectra are corrected. Excellent agreement with experiment is obtained for the electron affinity of linear C 6.

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