A theoretical study on the internal rotation and hyperfine structures of the ethyl radical (CH3-CH2)

@inproceedings{Suter1991ATS,
  title={A theoretical study on the internal rotation and hyperfine structures of the ethyl radical (CH3-CH2)},
  author={Hans Ulrich Suter and Tae-Kyu Ha},
  year={1991}
}
Abstract It is confirmed by the UMP2/6-31G** level of calculation, that the zero-point vibrational energy dominates in determining the conformational preference and the extremely low barrier to internal rotation in the ethyl radical. The isotropic hyperfine coupling constants of hydrogens and carbons of the ethyl radical have been calculated using an extended ab initio single- or multi-reference CI wavefunction (SR-CI or MR-CI). The spin density at each nucleus of interest has been calculated… CONTINUE READING