ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Using the same level of ab initio quantum chemical theory as that applied by Becker et al. [J. Chem. Phys. 100, 1759 (1994)], we have reexamined the structures of SF5 and SF+5. Contrary to their report, we find that the SF5/(D3h) and SF+5(C4v) structures are not local minima. The adiabatic ionization energies (IE) for SF4 and SF5, and the heats of formation at 0 K (ΔHf00) for SF4, SF+4, SF5, SF+5, and SF6 have also been calculated using the G2(MP2) procedure [Curtiss et al., J. Chem. Phys. 98, 1293 (1993)]. Excellent agreement is found between the theoretical G2(MP2) and accepted experimental IEs for SF4 and SF5. The theoretical ΔHf00's for SF4, SF+4 and SF6 are also in excellent accord with the literature values. However, the G2(MP2) calculation indicates that the current recommended experimental ΔHf00(SF5) may be too low by about 10 kcal/mol.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.467591
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