The molecular structure and the analytical potential energy function of C 3+( X2B 2) and C 3−( X2Π g)

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The equilibrium structures of C 3 + and C 3 − have been optimized at the QCISD/6-311G ∗ level. C 3 + has a bent ( C 2 v , X 2B 2) ground state structure with an angle of 67.9827°, while C 3 − has a linear geometry ( D ∞ h , X 2Π g). These geometrical structures are in good agreement with those of other methods. The vibronic frequencies and the force constants have also been calculated. Based on the principle of microscopic reversibility, the dissociation limits of C 3 +( X 2B 2) and C 3 −( X 2Π g) have been determined. Using the many-body expansion theory, the potential energy functions of C 3 +( X 2B 2) and C 3 −( X 2Π g) have been derived. The contour lines are constructed and show the static properties of C 3 +( X 2B 2) and C 3 −( X 2Π g), such as the equilibrium structures, the lowest energies, etc. The potential energy surface of C 3 +( X 2B 2) and C 3 −( X 2Π g) are reasonable and very satisfactory.