STRUCTURE OF H-3(+) IN HIGH ELECTRIC-FIELDS WITH IMPLICATIONS FOR THE STRUCTURE OF ADSORBED H-3

Total energy surfaces of linear and triangular H3+ in an external electric field are calculated using density functional theory in the nonlocal spin density approximation. For fields between 2 and 3 V/Å energy surfaces indicate that linear H3+ is unstable while triangular H3+ is stable. A new Born-Haber cycle is proposed which predicts from experimental appearance energy data that H 3+ has a triangular structure upon arriving at the retarder. The field desorption of linear and triangular H3 is discussed in light of this prediction. © 1995 American Institute of Physics.