Figure 5.5 (page 208):

Comparison of measured and calculated rate constant versus temperature for oxirane decomposition.

Code for Figure 5.5

Text of the GNU GPL.

main.m

%% Copyright (C) 2001, James B. Rawlings and John G. Ekerdt
%%
%% This program is free software; you can redistribute it and/or
%% modify it under the terms of the GNU General Public License as
%% published by the Free Software Foundation; either version 2, or (at
%% your option) any later version.
%%
%% This program is distributed in the hope that it will be useful, but
%% WITHOUT ANY WARRANTY; without even the implied warranty of
%% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
%% General Public License for more details.
%%
%% You should have received a copy of the GNU General Public License
%% along with this program; see the file COPYING.  If not, write to
%% the Free Software Foundation, 59 Temple Place - Suite 330, Boston,
%% MA 02111-1307, USA.

%  na=6.02252e23;
%  mo = 15.9994;
%  mh = 1.0079;
%  mc = 12.011;
R1 = 1.987;
R = 8.314;
Rg = 82.06;
kb = 1.381e-23;
T = linspace(700,800,11);
%T = 750;
h = 6.626e-34;
c = 2.998e10;
nucompl = [100, 100, 200, 200, 945, 945, 1400, 1400, ...
1178, 1178, 1200, 1200, 1200, 1200, 1481, 1481, 2850, 2850, 3025, 3025, ...
1000, 1242, 1100, 200, 700, 1200, 1495, 2850, 3025]';
nuoxir = [296, 296, 524, 524, 945, 945, 1070, 1070, ...
1178, 1178, 1305, 1305, 1410, 1410, 1481, 1481, 2850, 2850, 3025, 3025, ...
1122, 1242, 1383, 466, 752, 978, 1235, 1495, 2850, 3025]';
E =51400;
IaIbIc_compl = 125.3*120.5*249.2;
IaIbIc_oxir  = 96.4*96.4*173;
qrot_ratio = ((IaIbIc_compl)^0.5)/((IaIbIc_oxir)^0.5);
freq       = (kb)*T/h;
hc         = h*c ./ (kb*T);
qvibcompl  = exp(-0.5*nucompl*hc) ./ (1-exp(-nucompl*hc));
qviboxir   = exp(-0.5*nuoxir*hc) ./ (1-exp(-nuoxir*hc));
prodcompl  = prod(qvibcompl);
prodoxir   = prod(qviboxir);
qvib = prod(qvibcompl) ./ prod(qviboxir);
qe   = exp(-E./(R1*T));
k    = freq.*qrot_ratio.*qe.*qvib;
kexp = (10^15.28)*exp(-47500./(R1*T));
kup  = (10^(15.28+0.06))*exp(-(47500-2.4)./(R1*T));
klow = (10^(15.28-0.06))*exp(-(47500+2.4)./(R1*T));
table = [1000./T', k', kexp', kup', klow'];

semilogy (table(:,1),table(:,2:3));
title ('Figure 5.5')