A CI study of the ground state potential energy surface of He⁺₃

Abstract

Large gaussian basis sets are employed in configuration interaction calculations for the ground state of the He⁺ ₃ trimer. The resulting potential energy surfaces for collinear and C _2v -configurations show a global minimum at a linear symmetrical ion geometry with an internuclear distance of R_e = 2·33 Bohr. For the corresponding ground state ²Σ _g the three fundamental modes are studied and the dissociation energies into He⁺ ₂ + He are calculated to be D_e = 0·169eV and D ₀ = 0·145 eV. A detailed analysis of the electronic charge distributions gives additional insight into the binding structure of this molecular ion.

Additional information

Notes on contributors

H. Hogreve

Supported by the Sonderforschungsbereich 337 of the Deutsche Forschungsgemeinschaft.