Inder P. Batra, P.S. Bagus, et al.
JVSTA
Ab initio calculations have been performed for states of CH+ which arise from atomic C+(P2) and H(S2)-X+1, AΠ1, Π3, and +3. Potential curves have been constructed over a wide range of internuclear distances. All computed energies are believed to be within 1 eV of their exact nonrelativistic Born-Oppenheimer value, and all energy differences are believed to have an accuracy of better than 0.3 eV. Results, with known experimental values in parentheses, are Re(X+1)=2.136 (2.137) a.u.; De0(X+1)=4.11 (4.21) eV; Re(AΠ1)=2.232 (2.333) a.u.; Te(X-A)=249 70 (24146) cm-1; Re(Π3)=2.130 a.u. No evidence is found for a quasibound +3 Rydberg state, although such behavior has been predicted for isoelectronic BH. © 1972 The American Physical Society.
Inder P. Batra, P.S. Bagus, et al.
JVSTA
R.E. Olson, B. Liu
The Journal of Chemical Physics
B. Liu, K.M. Sando, et al.
The Journal of Chemical Physics
K. Hermann, P.S. Bagus
Applied Surface Science