ChemInform Abstract: Electronic Structures of H2O·BF3 and Related n‐v Addition Compounds: A Combined EELS‐UPS Study in Vapor Phase

BF3 Valence and Rydberg States As Probed by Electron Energy Loss Spectroscopy and ab Initio Calculations

“…The band at 15.56 eV has been interpreted as a strong pseudo-Jahn–Teller interaction between the 1a 2 ′ and 3e′ states of BF 3 + . ,,,, The electronic absorption spectrum of BF 3 has been investigated by Maria et al reporting a weak feature at 7.89 eV and assigned to a singlet–triplet transition ( 3 Γ nπ* ← 1 Γ 1 ). Meanwhile, Durrant et al . EELS data assigned the 7.9 eV feature, later revised to 8.2 eV, to the 1 (1a 2 ′) → 1 (2a 2 ′,π*) transition.…”

“…9,10,12,14,15 The electronic absorption spectrum of BF 3 has been investigated by Maria et al 7 reporting a weak feature at 7.89 eV and assigned to a singlet−triplet transition ( 3 Γ nπ* ← 1 Γ 1 ). Meanwhile, Durrant et al 48 EELS data assigned the 7.9 eV feature, later revised to 8.2 eV, 49 to the 1 (1a 2 ′) → 1 (2a 2 ′,π*) transition. This interpretation is ruled out by the present calculations (Tables 1 and 2) predicting this transition at ∼11.8 eV with both basis sets.…”