Chemical Physics Letters, Vol.375, No.1-2, 91-95, 2003
Single-electron hydrogen bonds in the methyl radical complexes H3C center dot center dot center dot HF and H3C center dot center dot center dot HCCH: an ab initio study
The methyl radical (CH3) complexes with hydrogen fluoride (HF) and ethyne (HCCH) are reported to show the existence of a single-electron hydrogen bond. Their geometrical structures are optimized at the MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ levels and C-3v stationary structures are obtained for the two complexes. The single-electron hydrogen bond energies of H3C...HF and H3C...HCCH are calculated at six levels of theory [SCF, MP2, MP3, MP4, CCSD, and CCSD(T)],and their harmonic vibrational frequencies are calculated at the MP2/aug-cc-pVTZ level. (C) 2003 Elsevier Science B.V. All rights reserved.