8552 J. Phys. Chem. A, Vol. 108, No. 40, 2004
ADDITIONS AND CORRECTIONS 2003, Volume 107A David M. Golden,* John R. Barker,* and Lawrence L. Lohr*: Master Equation Models for the Pressure- and Temperature-Dependent Reactions HO + NO2 f HONO2 and HO + NO2 f HOONO
equilibrium constant for cis-cis formation and then for transperp formation using the same ratios as above. (Calculations of the individual equilibrium constant for the trans-perp isomer, with heats of formation adjusted from the QCISD(T)/cc-pVDZ value relative to the value for the cis-cis isomer yield the same result, as they should.) These values are shown in Table 10. Figure 11 shows a van’t Hoff plot of the Hippler et al.4 data and the third law function deduced above. (Changes are too small to be discerned.) The equilibrium constants used in obtaining the recombination rate constants from the dissociation rate constants for the individual isomers are presented in Table 8. (These will change slightly but are largely offset by the concomitant change in the barriers for the dissociation.)
Page 11057. A bug, since corrected, in the Multiwell suite (ref 53) caused a small error in the calculated entropy and deduced enthalpy of the HOONO species. Changes in the last few sentences of the Appendix and Table 10 are in bold font. Appendix: Thermochemistry of HO + NO2 ) HOONO .... From this, we compute, as shown in Table 10, a third law value of the heat of formation of the cis-cis isomer to be -9.28 kJ mol-1. Using this value, we compute the value of the TABLE 10: Third Law Heat of Formation for cis-cis-HOONO T (K)
Kequil (bar-1)
factor
Kcis-cis (bar-1)
∆G(expt) (kJ mol-1)
∆S(rxn) (J mol-1 K-1)
∆H ) ∆G + T∆S (kJ mol-1)
∆[H(T) - H(0)] (kJ mol-1)
∆H(0K) (kJ mol-1)
430 435 440 443 445 448 450 455 460 465 470 475
670 650 520 510 450 510 340 280 240 220 190 140
1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.04
653 632 505 495 437 494 329 271 232 212 183 134
-23.17 -23.33 -22.77 -22.85 -22.49 -23.10 -21.69 -21.19 -20.83 -20.71 -20.35 -19.36
-147.2 -147.3 -147.4 -147.4 -147.5 -147.5 -147.6 -147.7 -147.8 -147.9 -148.0 -148.1
-86.47 -87.40 -87.63 -88.15 -88.13 -89.18 -88.11 -88.39 -88.81 -89.48 -89.91 -89.70
-6.18 -6.22 -6.27 -6.30 -6.31 -6.34 -6.36 -6.41 -6.45 -6.49 -6.54 -6.59 av ) ∆Hf(HOONO)
-80.29 -81.18 -81.36 -81.85 -81.82 -82.84 -81.75 -81.98 -82.36 -82.99 -83.37 -83.11 -82.08 -9.28
10.1021/jp040476v Published on Web 09/04/2004
