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The Journal of Physical Chemistry, V d 83, No. 23, 1979
Additions and Corrections
ADDITIONS AND CORRECTIONS 1979. Volume 83
Bruce C. Garrett and Donald G. Truhlar”: Accuracy of Tunneling Corrections to Transition State Theory for Thermal Rate Constants of Atom Transfer Reactions. Page 202. The tunneling calculations used to generate Tables 111, VI, and VI1 involved an error. Corrections to the tables are given here. Similar corrections to Tables V-XI11 and XVII-XXVII of the followup article (B. C. Garrett and D. G. Truhlar, J. Phys. Chem., 83,1079 (1979)) are in preparation. TABLE IIIE: State-Selected Vibrationally Adiabatic Rate Constants k A ( n , T) C1 t H,
T, K
MEPVA
C1
MCPVA
MEPVA
4
T, MCPVA
n=O 300 400 600 1000 1500
1.48 X 7.00 x 3.56 X 1.45 x 3.17 X
l o 2 2.01 X 1 0 , 10’ 8.58 x 10, l o 3 4.01 X l o 3 104 1.55 x 104
lo4
3.30
X
lo4
5.91 8.57 5.48 x 10’ 7.04 x l o 1 5.49 X l o 2 6.37 x l o 2 3.87 x 103 4.19 x 103 1.11X l o 4 1.17 X l o 4
n = l
300 400 600 1000 1500
8.93 X l o 3 9.00 X l o 3 7.16 X 10’ 8.00 X 10’ 1 . 5 1 x 104 1.52 x 104 1 . 9 9 x 1 0 3 2.12 x 103 2.76 x 104 2.77 x 104 5.99 x 103 6.21 x 103 4.95 x 104 4.96 x 104 1.62 x 104 1.65 x 104 7 . 1 8 X l o 4 7.18 X l o 4 2.89 X l o 4 2.92 X l o 4
TABLE VIE: Ratio o f Approximate t o Accurate Rate Constants for Cl t H,
T, K
_______
300
k* (2’). CVE( T ) / k (T ) 1.72 kATST(T)KCVE(T)/k(T)1 . 3 0 kMEPVA(T ) / k (2’) 0.37 kMCPVA(T)/k(T) 0.51
400
600
1.30 1 . 1 5 1.05 0.96 0.48 0.64 0.59 0.72
1000 1500 1.25 0.99 0.82 0.88
1.54 1.10 0.98 1.02
TABLE VIIE: Ratio of Approximate t o Accurate Rate Constants for C1 T,
-
T,K
300
k*(T)KCVE(T)/k(T) 1.00 kATST(T)KCVE(T)/k(T)0 . 9 8 kMEPVA(T ) / k (T ) 0.68 k”rCPvA(T)/k(T) 0.99
1000 1 5 0 0
400
600
1.00 0.95 0.77 1.00
1.07 1.29 1.59 0.95 1.02 1 . 1 3 0.86 0.96 1 . 0 7 1.00 1 . 0 4 1.11
Page 203. There is no change in the conclusions. The largest error in each method for C1 Hz or C1 + Tz at 300-600 K is as follows: k*KM’,17%; k*KCVE,a factor of 1.7; kATST~CVE, 30%; kMEPVA,a factor of 2.7; kMCPVA,a factor of 2.
+
Bruce C. Garrett and Donald G. Truhlar*: Generalized Transition State Theory. Classical Mechanical Theory and Applications to Collinear Reactions of Hydrogen Molecules. Page 1053, column 2, line 29: “on” should be “of’. Page 1059, eq 86 and 87 (eight places): 6 should be a. Page 1061, eq 105: eov* should be e-@”*. Page 1062, column 2, line 23: “form” should be “from”. Page 1063, eq 140 The argument of the Dawson integral should be [PDM(s)]’/2. Page 1077, eq B.1: d(D - E ) ] should be ]d(D- E ) . Page 1078, ref 92: “M.” should be “N.”.
