jp981084p_si_001.pdf (258.07 kB)
Accurate Heats of Formation for SFn, SFn+, and SFn- for n = 1−6
journal contribution
posted on 1998-05-22, 00:00 authored by Charles W. Bauschlicher, Alessandra RiccaAccurate heats of formation are computed for
SFn, SFn+,
and SFn-, for n =
1−6. The geometries and
vibrational frequencies are determined at the B3LYP level of theory.
The energetics are determined at the
CCSD(T) level of theory. Extrapolation to the basis set limit
is discussed. The temperature dependence of
the heat of formation, heat capacity, and entropy are computed for the
temperature range 300−4000 K and
fit to a polynomial.