Relativistic pseudopotential calculations for HBr+, HBr, HBr-, HI+, HI, and HI-

Schwerdtfeger, P.; Szentpaly, L.V.; Stoll, H.; Preuss, H.

Relativistic pseudopotential calculations for HBr+, HBr, HBr-, HI+, HI, and HI-

Schwerdtfeger, P. ; Szentpaly, L.V. ; Stoll, H. ; Preuss, H.

Identifier: http://hdl.handle.net/2292/5200

Issue Date: 1987

Reference: The Journal of Chemical Physics 87 (1), 510-513. 1987

Rights: Copyright: 1987 American Institute of Physics.

Rights (URI): https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm

Abstract:

Valence SCF/CI calculations using nonrelativistic, relativistic, and semiempirical pseudopotentials have been carried out for the ground states of HBri and HIi(i = + 1,0, - 1). Autoionization of HBr - and HI- is characterized by the crossing points between the Born-Oppenheimer potential energy curves of the negative and neutral molecules. Relativistic and correlation effects are discussed for several molecular properties. Using semiempirical pseudopotentials + valence-CI, our calculated values for HX and HX+ (X = Br, I) are in good agreement with experiment. The crossing between the 1?+ (HX) and 2?+ (HX-) curves is calculated to occur at 1.70 A for HBr/HBr- and 1.84 A for HI/HI -. Dissociative attachment energies for HX/HX- are compared with results from low-energy electron scattering experiments.