Roberta P. Saxon, Megumu Yoshimine
Journal of Physical Chemistry
An accurate potential energy curve has been obtained for the b 3Σ- state of CH+ by a convergent sequence of multiconfiguration self-consistent field and configuration interaction calculations. Spectroscopic constants derived from the calculated potential curve are in excellent agreement with experimental data. A long range potential barrier of 0.05 eV is predicted which results from charge-quadrupole repulsive interaction. The calculations show that, in an MCSCF+CI approach, it is most appropriate to view the b 3Σ- state of CH + as a ground state C atom perturbed by a proton. © 1983 American Institute of Physics.
Roberta P. Saxon, Megumu Yoshimine
Journal of Physical Chemistry
R.E. Olson, B. Liu
Chemical Physics Letters
R.E. Olson, B. Liu
Chemical Physics Letters
R. Lindh, U. Ryu, et al.
Journal of Chemical Physics