4554
Additions and Corrections
The Journal of Physical Chemisiry, Vol. 87, No. 22, 1983
TABLE XXIVE-XXVE: Canonical Rate Constants for I + H, for Two Potential Surfaces T,K
+/CVE
CVTICVE MVTICVE
Erns, kcal/mol MEPA
200 300 400 600 1000 1500
1.88 (-30) 4.20 (-19) 2.67 (-13) 1.89 (-7) 1.12 (-2) 3.26
Raff e t al. 3.51 (-32) 4.41 (-32) 4.02 (-20) 5.02 (-20) 4.57 (-14j 5.60 (-14j 6.67 (-8) 5.63 (-8) 4.84 (-3) 5.47 (-3) 1.63 1.76
200 300 400 600 1000 1500
1.18 (-30) 4.25 (-19) 2.71 (-13) 1.92 (-7) 1.13 (-2) 3.32
3.18 3.80 4.40 5.50 4.78 1.62
RMC (-32) (-20) (-14) (-8) (-3)
TABLE 111: Resonance Energies for Collinear H + H, o n the Truhlar-Kuppermann Potential Energy Surface
4.16 (-32) 4.82 (-20) 5.42 (-14) 6.50 (-8) 5.37 (-3) 1.74
QUSIMEP 4.41 5.02 5.60 6.66 5.39 1.67
(-32) (-20) (-14 j (-8) (-3)
4.16 4.81 5.41 6.48 5.32 1.69
(-32) (-20) (-14) (-8) (-3)
Morse I
Morse I1
n
u
accurate"
MEP
DP
MEP
DP
1
0
20.8
0
29.4
20.8 20.7 27.4
20.6 20.5 26.9
20.0 19.9 25.6
19.9 19.8 25.5
2
" Truhlar, Kuppermann, and Schatz, ref
1 0 and 17,
correct coding of the uniform expression and are corrected in the tables enclosed. In all cases the corrections change the resonance energies by less than 0.5 kcal/mol and do not change any of the discussion. Page 1140. In the 32nd line of column one replace 0.5 kcal/mol by 0.4 kcal/mol. In the 36th line of column one replace 0.6 kcal/mol by 0.5 kcal/mol.
1980, Volume 84
Bruce C. Garrett, Donald G. Truhlar,* Rober S. Grev, and Alan W. Magnuson: Improved Treatment of Threshold Contributions in Variational Transition-State Theory. Pages 1730-1748. In Table V, the CVT ( K = 1) entries for 600,1OOO, and 1500 K should be 0.553,0.742, and 0.910. In ref 62, Bobrowicz is misspelled. 1982, Volume 86
Bruce C. Garrett and Donald G. Truhlar*: Semiclassical Vibrationally Adiabatic Model for Resonances in Reactive Collisions. Page 1139. Tables I1 and I11 contain errors in the resonance energies computed by using the uniform semiclassical approximation. The errors were caused by inTABLE 11: Resonance Energies for Collinear H + H, and Isotopic Analogues o n t h e Porter-Karplus No. 2 Potential Energy Surface"
system
accurate
+ H, D + HD T + HT H + DH
20.lC
18.8
17.86
17.1
16.g6
16.5
18.gb
17.0
16.2b
14.9
H
D H
+ D, + TH
Morse I
noneb
none
Morse I1
MEP
DP
MEP
DP
20.gd 20.7e 18.1 18.0 16.9 16.9 19.7 19.6 16.9
20.7 20.5 17.8 17.7 16.5 16.5 19.6 19.5 16.8 16.7 none
20.2 20.1 17.5 17.5 16.4 16.3 19.2 19.2 16.5 16.4 none
20.0 19.9 17.3 17.3 16.1 16.1 19.2 19.1 16.5 16.4 none
16.8
none
n = 1, u = 0. Dwyer and Kuppermann, ref 34 and 35. Schatz and Kuppermann, ref 38. Upper entry: primitive semiclassical approximation. e Lower entry: uniform semiclassical approximation. a
in Generalized-Transition-State Theory. Pages 2252-2261. In this reference the "harmonic" results of Tables XI-XIII were based on harmonic partition functions for the part of the rate constant with classical reaction-coordinate motion but on the same transmission coefficients as for the anharmonic calculations; however, this was not stated clearly and may cause confusion. Tables XIA-XIIIA give harmonic results with harmonic semiclassical transmission coefficients for comparison. In the column heading of Table XII, 449 should be 440. TABLE XIA: Ratio of Completely Harmonic Rate Constant to Accurate Quantal One for Three-Dimensional H + H, + H, + Hu T, K CVTIMEPSAG CVTISCSAG
" Potential surface no.
E,,,, kcal/mol hyperspherical modelb
Donald G. Truhlar,* Alan D. Isaacson, Rex T. Skodje, and Bruce C. Garrett: Incorporation of Quantum Effects
300 0.19 0.65
400
600
0.37 0.80
0.74 1.06
2 of Porter and Karplus.
TABLE XIIA: Ratio of Completely Harmonic Rate Constant" to Experimental One for Three-Dimensional H + H,
T, K 299 440 CVTIMEPSAG 0.21 0.53 CVT/SCSAG 0.59 0.85 CVTIMCPSAG 0.62 0.88 " Potential surface of Liu, Siegbahn, Truhlar, and Horowitz.
549 0.62 0.83 0.85
TABLE XIIIA: Ratio of Completely Harmonic Rate Constant to Anharmonic ICVT/SCSAG Rate Constant for Three-Dimensional GI + HD + ClH + D
T,K CVTIMEPSAG CVTISCSAG ICVTISCSAG
300 0.91 1.28 1.28
600
1000
1.13 1.24 1.26
1.30 1.31 1.42
