Electronic States of F2CO as Studied by Electron Energy-Loss Spectroscopy and ab Initio Calculations

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 115; no. 13; pp. 2708 - 2718
• Main Authors: Kato, H, Nunes, Y, Duflot, D, Limão-Vieira, P, Tanaka, H
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 07.04.2011
• Subjects: A: Kinetics, Spectroscopy; Chemical Sciences; or physical chemistry; Theoretical and
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp111063y

This paper reports on the first measurements of the electron impact electronic excitation cross-sections for carbonyl fluoride, F2CO, measured at 30 eV, 10° and 100 eV, 5° scattering angle, while sweeping the energy loss over the range 5.0−18.0 eV. The electronic-state spectroscopy has been investigated and the assignments are supported by quantum chemical calculations. The energy bands above 9.0 eV and the vibrational progressions superimposed upon it have been observed for the first time. Vibronic coupling has been shown to play an important role dictating the nature of the observed excited states, especially for the low-lying energy region (6.0−8.0 eV). New experimental evidence for the 61B2 state proposed to have its maximum at 12.75 eV according to the vibrational excitation reported in this energy region (11.6−14.0 eV). The n = 3 members of the Rydberg series have been assigned converging to the lowest ionization energy limits, 13.02 eV (2B2), 14.09 eV (2B1), 16.10 (2B2), and 19.15 eV (2A1) reported for the first time and classified according to the magnitude of the quantum defects (δ).