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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section13
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QCMP169. KNPROG: First-Order Rate-Constant Calculation
by D. T. Stoelting, H. R. Pinnick, L. J. Tilly and V.
J. Shiner, Department of Chemistry, Indiana University,
Bloomington, Indiana 47405
KNPROG can use conductometric, spectrophotometric and
polarimetric kinetic data and any kinetic data directly
proportional to concentration to calculate first-order
rate constants. It uses a nonlinear, doubly weighted
Lagrange multiplier least-squares curve-fitting routine
to adjust the parameters of the first-order equation.
Those parameters of KNPROG are the reading or
concentration of acid at infinite time, and the rate
constant. If the user specifies that the rate constant
is the only parameter, point-by-point rates are
calculated and then plotted, but the plot is deceptive,
since the beginning point-by-point rates are not as
accurate as the later ones due to the difference in the
accuracy of the times. The theory of the statistical
technique for adjusting more than one parameter and a
detailed description of an old version of KNPROG are to
be found in the thesis of H. R. Pinnick, Indiana
University.
The authors would like to acknowledge contributions to
work related to this system by B. L. Murr, W. E.
Buddenbaum, F. P. Wilgis and M. W. Ensinger while they
were at Indiana University.
Lines of Code: 2151
FORTRAN 77 (Microsoft)
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