J. Pacansky, H. Coufal
Journal of Molecular Structure
The molecular geometries and electronic structures for the ground state and the two lowest-lying doublet excited states of the propargyl radical, CH2CCH, have been calculated by an ab-initio multiconfiguration self-consistent field (MCSCF) method. The vibrational frequencies were also calculated for the ground state by using a single configuration SCF method with a 4-31G basis set. © 1987 American Chemical Society.
J. Pacansky, H. Coufal
Journal of Molecular Structure
R.J. Waltman, J. Pacansky, et al.
Chemistry of Materials
J. Pacansky, H. Coufal
The Journal of Chemical Physics
M. Yoshimine, W.P. Kraemer
Chemical Physics Letters