Tunneling splitting of energy levels and rotational constants in the vinyl radical C2H3.
The instanton theory newly implemented by two of the authors (G.V.M. and H.N.) is applied to hydrogen tunneling transfer in a vinyl radical. The converged instanton trajectory is found on the CCSD(T)/aug-cc-pVTZ level of an ab initio potential energy surface. The calculated ground-state energy splitting agrees with the recent high-resolution experimental data within 3% of discrepancy. The semiclassical wave function is used to estimate the splitting of the principal rotational constants of the radical.
Mil'nikov
Gennady V
GV
Department of Theoretical Studies, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan.
Ishida
Toshimasa
T
Nakamura
Hiroki
H