Electronic structure of halogen-substituted methyl radicals: Excited states of CH2Cl and CH2F

S. V. Levchenko, A. I. Krylov

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

The valence and Rydberg states of the CH2F and CH2Cl radicals were analyzed. Excited states' characters and changes in the electronic spectrum in the CH3→ CH2 F→CH2Cl sequence were interpreted in terms of a simple molecular orbital. In CH2Cl, the small energy gap between the unpaired electron on carbon and the lone pair on chlorine resulted in small energy gap between C and Cl. It was found that the character of two lowest valence states in CH2F is similar to that of the lowest states in CH2Cl but the excitation energies were substantially higher.

Original languageEnglish
Pages (from-to)7485-7494
Number of pages10
JournalJournal of Chemical Physics
Volume115
Issue number16
DOIs
Publication statusPublished - 22 Oct 2001
Externally publishedYes

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