Beyond vinyl: electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicals.
Vertical excitation energies and oscillator strengths for several valence and Rydberg electronic states of vinyl, propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl radicals are calculated using the equation-of-motion coupled cluster methods with single and double substitutions (EOM-CCSD). The ground and the lowest excited state (n <-- pi) equilibrium geometries are calculated using the CCSD(T) and EOM-SF-CCSD methods, respectively, and adiabatic excitation energies for the n <-- pi state are reported. Systematic changes in the geometries, excitation energies, and Rydberg state quantum defects within this group of radicals are discussed.
Koziol
Lucas
L
Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA.
Levchenko
Sergey V
SV
Krylov
Anna I
AI
D000475:Alkenes / Q000737:chemistry; D002073:Butanes / Q000737:chemistry; D004581:Electronics; D005609:Free Radicals / Q000737:chemistry*; D008432:Mathematical Computing; D008958:Models, Molecular; D011789:Quantum Theory; D013237:Stereoisomerism; D013816:Thermodynamics; D014753:Vinyl Compounds / Q000737:chemistry*
D000475:Alkenes; D002073:Butanes; D005609:Free Radicals; D014753:Vinyl Compounds; C046888:butane; C013658:propylene