Experimental and ab initio studies of electronic structures of the trichloromethyl radical and cation

Autor:	Jeffrey W. Hudgens, Russell D. Johnson, Bilin P. Tsai, Sherif A. Kafafi
Rok vydání:	1990
Předmět:	Resonance-enhanced multiphoton ionization Chemistry Ab initio General Chemistry Electronic structure Biochemistry Catalysis Crystallography Colloid and Surface Chemistry Ab initio quantum chemistry methods Molecular orbital Rydberg state Atomic physics Ground state Spectroscopy
Zdroj:	Journal of the American Chemical Society. 112:5763-5772
ISSN:	1520-5126 0002-7863
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::122ceb2f4ee2095322101ef73c80fa2c https://doi.org/10.1021/ja00171a015 Zobrazit plný text záznamu