6854 The Journal of Physical Chemistry, Vol. 96, No. 16, 1992
Additions and Corrections
ADDITIONS AND CORRECTIONS 1990, Volume 94
Simon L.Clegg* and Peter Brimblecombe: Equilibrium Partial Pressures and Mean Activity and Osmotic Coefficients of 0-100% Nitric Acid as a Function of Temperature. Page 5373. Equation 19 should read as follows: log (01,r) = log ai,^,) + YLI- ZJI + Qri
(19)
Page 5378. In Table X replace -0.9274 by -9.274 and replace 0.01632 by 0.1632.
YO@U chea,Ani RPUL, E.TsChuilr~~-Ro~*: Structures, Barriers for Internal Rotation, Vibrational Frequencies, and Thermodynamic Functions of the sec-Butyl Radical: An ab Initio Study. Page 6254. It has been brought to our attention that the rotational states in the treatment of the internal rotation R2 were overcounted by a factor of 3, which affects primarily the entropy values in Table V. The table below lists recalculated thermo-
TABLE V Ideal Caa Thermodynamic Properties for s-C4HH, CO a cal So, cal -(Go - Hoo)/T, T, K 0 100 200 298.15 300 400 500 600 700 800 900 1000 1100 1200 1300 1400 1500
K-'%ol-'
0 13.72 17.83 22.59 22.68 28.06 33.09 37.53 41.39 44.76 47.70 50.26 52.48 54.42 56.10 57.56 58.84
mol-' 0 61.19 7 1.95 79.93 80.07 87.33 94.14 100.58 106.66 112.41 117.85 123.02 127.92 132.57 136.99 141.20 145.22
K-l
cal K-' mol-' 0 50.00 58.48 64.26 64.36 69.21 73.52 77.50 81.23 84.78 88.16 91.39 94.48 97.47 100.34 103.11 105.78
Ho - Po, kcal mol-' 0 1.119 2.694 4.670 4.712 7.249 10.31 13.85 17.80 22.11 26.73 3 1.63 36.78 42.12 47.64 53.33 59.16
AH0 I9 kcal mol-' 21.87 19.51 18.06 16.42b 16.39 14.82 13.46 12.34 11.43 10.72 10.19 9.84 9.63 9.52 9.50 9.57 9.70
+
AGOi,
kcal mol-' 21.87 24.45 29.92 36.08 36.20 43.05 50.27 57.74 65.39 73.15 80.98 88.85 96.77 104.70 112.62 120.57 128.50
log Kf -0
-53.43 -32.69 -26.45 -26.31 -23.27 -21.97 -2 1.03 -20.42 -19.98 -19.66 -19.42 -19.23 -19.07 -18.93 -18.82 -18.72
'Between 300 and 1000 K, Cop fits the polynomial Cop = a. + a l T u 2 p + a3T3+ a4T4 with a,, = 2.299516, uI = 3.070323 X 4.068923 X lod, a3 = -2.062382 X and u4 = 8.849 587 X lo-'*. bReference value.
dynamic properties of s-C4H9based on the geometry and vibrational frequencies of the most stable conformation (IV). The three torsional modes were treated as hindered internal rotations with computed barriers of V(-C'H3) = 0.51, V(-C4H3)= 3.29, and an averaged value of V ( C l c 3 )= 1.1 kcal/mol, for R,,R2, and R3, respectively. A preferred reference heat of formation PHOt298 = 16.42 kcal/mol has been adopted based on theoretical evaluation' of the homodesmic reaction n-C4Hlo+ C2HS s-C4H9 + C2H6. (1) Chen, Y.Ph.D. Thesis, University of Calgary, 1992.
-
u2 =
