The ethyl radical: Photoionization and theoretical studies

Journal Article · Sat Jul 01 00:00:00 EDT 1989 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.457497· OSTI ID:6189461

Ruscic, B; Berkowitz, J; Curtiss, L A; Pople, J A

The ethyl radical has been produced by the F+C/sub 2/H/sub 6/ reaction, and studiedby photoionization mass spectrometry. The adiabatic ionization potential (IP) isfound to be 8.117+-0.008 eV. The radical and cation have been studied by the G1level of molecular orbital theory. The calculated adiabatic ionization potentialis 8.06 eV. On the basis of both experiment and theory, it is concluded that thecation in its ground state has a bridged structure. The adiabatic value resolvesa previous inconsistency involving ..delta../ital H//sup /circ///sub /ital f//(C/sub 2/H/sub 5/),..delta../ital H//sup /circ///sub /ital f//(C/sub 2/H/sup +//sub 5/) and IP (C/sub 2/H/sub 5/). Broadautoionizing structures are observed at higher energy. These features can berationalized as Rydberg states converging to the first excited state /sup 3//ital A//double prime/calculated to be at 12.05 eV.

• Research Organization: Argonne National Laboratory, Argonne, Illinois 60439(US); CarnegieMellon University, Pittsburgh, Pennsylvania 15213
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 6189461
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 91:1; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALKANES
ALKYL RADICALS
AUTOIONIZATION
CHEMICAL REACTIONS
ELEMENTS
ENERGY LEVELS
ETHANE
ETHYL RADICALS
EXCITED STATES
FLUORINE
HALOGENS
HYDROCARBONS
IONIZATION
IONIZATION POTENTIAL
MASS SPECTROSCOPY
MOLECULAR ORBITAL METHOD
NONMETALS
ORGANIC COMPOUNDS
PHOTOIONIZATION
RADICALS
RYDBERG STATES
SPECTROSCOPY