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- W2067326601 abstract "The structures and optical spectroscopy of the CHFCl radical and cation were studied by ab initio molecular orbital calculations and by experiment. Ab initio calculations at the MP2/ 6–311++G** theory level found that the optimum structure of the CHFCl+ (X̃ 1A′) cation is planar with r(C–H)=1.092 Å, r(C–F)=1.254 Å, r(C–Cl)=1.599 Å, ∠H–C–F=116.85°, and ∠H–C–Cl=122.14°. CHFCl (X̃ 2A′) radical is nonplanar with r(C–H)=1.083 Å, r(C–F)=1.335 Å, r(C–Cl)=1.705 Å, ∠H–C–F=113.49°, ∠H–C–Cl=116.68°, and ∠F–C–Cl=114.44°. The ab initio angle between the F–C–Cl plane and the C–H bond is Φe=38° and the inversion barrier is Binv=1190 cm−1. Using isogyric reactions to obtain empirical corrections, we calculate IPa(CHFCl)=8.37±0.05 eV. Ab initio vibrational frequencies are reported. The electronic spectrum of the CHFCl radicals was observed between 340–420 nm using one color, mass resolved, 2+1 resonance enhanced multiphoton ionization (REMPI) spectroscopy. The spectrum arises from two-photon resonances with the planar F̃(3p) [λlaser=406.7 nm, ν00=49 160(20) cm−1] and J(3d) [λlaser=361.9 nm, ν00=55 250(20) cm−1] Rydberg states. A third laser photon ionized the radicals. Both states produced the same vibrational constants: ν2 (C–H deformation)=1280(30) cm−1, ν4 (C–Cl stretch)=910(30) cm−1, ν5 (CFCl scissors)=440(30) cm−1, ν6 (OPLA)=980(30) cm−1. The REMPI spectrum exhibited v″6 = 1–6 hot bands of the CHFCl (X̃ 2A) radical. Modeling of these hot bands with a double-well potential gives the inversion barrier, Binv=1180 cm−1, and Φe=42°." @default.
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- W2067326601 date "1993-02-01" @default.
- W2067326601 modified "2023-09-25" @default.
- W2067326601 title "New electronic spectra of the CHFCl radical observed with resonance enhanced multiphoton ionization" @default.
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- W2067326601 doi "https://doi.org/10.1063/1.464226" @default.
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