Related Experiment Video
Updated: May 31, 2026

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
Vibronic effects on the 1t(1) → 3s Rydberg excitation in CF4 induced by electron impact
Noboru Watanabe1, Daisuke Suzuki, Masahiko Takahashi
1Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan. noboru@tagen.tohoku.ac.jp
Abstract:
We report a theoretical study of vibronic effects on the 1t(1) → 3s Rydberg excitation in CF(4) induced by electron impact. The generalized oscillator strength for the excitation has been calculated using theoretical wave functions at the equation-of-motion coupled cluster singles and doubles level. In the calculation vibronic effects have been taken into account by evaluating the electronic transition moment along the individual normal coordinates. The present calculation successfully reproduces our recent experimental result [N. Watanabe, D. Suzuki, and M. Takahashi, J. Chem. Phys. 134, 064307 (2011)] over the full momentum transfer region studied. By examining contributions from individual normal modes, the asymmetric stretching mode is found to play a leading role in the 1t(1) → 3s transition at small momentum transfer.
Related Concept Videos
π Electron Effects on Chemical Shift: Overview
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds
Inductive Effects on Chemical Shift: Overview
UV–Vis Spectroscopy: Molecular Electronic Transitions
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
IR Absorption Frequency: Delocalization
In IR spectroscopy,...

