Experimental and ab initio studies of electronic structures of the CCl sub 3 radical and cation
- National Institute of Standards and Technology, Gaithersburg, MD (USA)
- Johns Hopkins Univ., Baltimore, MD (USA)
The structures and optical spectroscopy of the CCl{sub 3} radical and cation were studied by ab initio molecular orbital calculations and by experiment. The structures of the X {sup 1}A{sub 1}{prime} (D{sub 3h}) state of the CCl{sub 3} cation and the X {sup 2}A{sub 1} (C{sub 3v}) and X {sup 2}A{sub 2}{double prime} (D{sub 3h}) structures of the CCl{sub 3} radical were optimized by ab initio calculations using the 6-31G* basis set. The optimized structure of the CCl{sub 3} cation is a D{sub 3h} structure with r{sub e}(C-Cl) = 1.6437 {angstrom}. The ground state of the CCl{sub 3} species were computed. The electronic spectrum of C{sup 35}Cl{sub 3} radicals was observed between 336 and 400 nm using mass resolved resonance enhanced multiphoton ionization (REMPI) spectroscopy. This spectrum arose from two-photon resonances with planar Rydberg states.
- OSTI ID:
- 6812086
- Journal Information:
- Journal of the American Chemical Society; (USA), Vol. 112:15; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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PHYSICAL AND ANALYTICAL CHEMISTRY
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400201* - Chemical & Physicochemical Properties