Calculated potential-energy curves for CH+

Abstract

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.