دورية أكاديمية
Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene.
العنوان: | Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene. |
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المؤلفون: | Palmer, Michael H., Ridley, Trevor, Hoffmann, Søren Vrønning, Jones, Nykola C., Coreno, Marcello, de Simone, Monica, Grazioli, Cesare, Teng Zhang, Biczysko, Malgorzata, Baiardi, Alberto, Peterson, Kirk A. |
المصدر: | Journal of Chemical Physics; 2016, Vol. 144 Issue 12, p124302-1-124302-21, 21p, 1 Color Photograph, 8 Charts, 13 Graphs |
مصطلحات موضوعية: | CHLOROBENZENE, ORGANOCHLORINE compounds, VALENCE (Chemistry), RYDBERG states, ATOMIC spectra, IONIC structure |
مستخلص: | New photoelectron (PE) and ultra violet (UV) and vacuum UV (VUV) spectra have been obtained for chlorobenzene by synchrotron study with higher sensitivity and resolution than previous work and are subjected to detailed analysis. In addition, we report on the mass-resolved (2 + 1) resonance enhanced multiphoton ionization (REMPI) spectra of a jet-cooled sample. Both the VUV and REMPI spectra have enabled identification of a considerable number of Rydberg states for the first time. The use of ab initio calculations, which include both multi-reference multi-root doubles and singles configuration interaction (MRD-CI) and time dependent density functional theoretical (TDDFT) methods, has led to major advances in interpretation of the vibrational structure of the ionic and electronically excited states. Franck-Condon (FC) analyses of the PE spectra, including both hot and cold bands, indicate much more complex envelopes than previously thought. The sequence of ionic states can be best interpreted by our multi-configuration self-consistent field computations and also by comparison of the calculated vibrational structure of the B and C ionic states with experiment; these conclusions suggest that the leading sequence is the same as that of iodobenzene and bromobenzene, namely: X2B |
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قاعدة البيانات: | Complementary Index |
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