Eclipsed and staggered conformations of (SIH 3 ) 2 F + : An ab initio study

Ab initio calculations at 6–31G**, 6–31++G**, and MP2/6–31G** levels were performed on disilyl–fluoronium, (SiH 3 ) 2 F + , with the SiH 3 group eclipsed or staggered . Optimized geometries, total energies, dipole moments, atomic charges, electronic density, and vibrational frequencies were computed. The results were compared with calculated structural parameters and vibrational frequencies of H 3 SiF, H 2 SiF + , H 2 SiF − , and H 4 SiF + ions. The basis‐set effects were studied. Several thermochemistry parameters—ZPE, thermal energy, rotational constants, and entropies—were also calculated. © 1994 John Wiley & Sons, Inc.