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Eclipsed and staggered conformations of (SIH 3 ) 2 F + : An ab initio study
Author(s) -
Palafox M. Alcolea
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560500106
Subject(s) - chemistry , ab initio , thermochemistry , dipole , basis set , atomic physics , ab initio quantum chemistry methods , bond length , computational chemistry , density functional theory , molecule , physics , organic chemistry
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.