============================ * JH PROGRAM SUITE * ==============================
============================ * Procedure MARCUS * ==============================
Version 1.00 for Android (ARM)
Compiled 2018-02-17 using X11-BASIC
(C) Alan Liska & Veronika Ruzickova, 2018
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A. BATCH USE
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I. Input file

The standard input contains the following sequence (saved as JH-Marcus.inp
to /mnt/sdcard/JH/Program/Marcus/):

Oxidation agent1;Stoich1;Reduction agent2;Stoich2;Reactant;Stoich3;
Reduction agent1;Stoich4;Oxidation agent2;Stoich5;Product;Stoich6;
Number of exchanged electrons;Title

which refers to general redox reaction of type

a Ox1 + b Red2 + k K = c Red1 + d Ox2 + l L

Please make sure that the order is obeyed. Otherwise the calculation can
either terminate with error or lead to wrong results.

Some examples of correct syntax:

Fe(CN)6-3;1;W(CN)8-4;1;0;0;Fe(CN)6-4;1;W(CN)8-3;1;0;0;1;Reaction
Cr2O7-2;1;Fe+2;6;H+;14;Cr+3;2;Fe+3;6;H2O;7;6;Title
Cl2;1;Hg2+2;1;0;0;Cl-;2;Hg+2;2;0;0;2;Name

Some examples of wrong syntax:


Fe(CN)6-4;1;W(CN)8-3;1;0;0;W(CN)8-4;1;Fe(CN)6-3;1;0;0;1;Reaction
W(CN)8-4;1;Fe(CN)6-3;1;0;0;Fe(CN)6-4;1;W(CN)8-3;1;0;0;1;Title
(oxidation agent must be first)

II. Parameter file

The parameter file JH-Marcus.par contains the value of Z
(frequency factor).

III. Database and other files

The program comes along with some additional files which must be present
in the same folder as JH-Marcus.b when performing calculations. 
These are (including their structure):

essential:

JH-Marcus.b (the standalone program)

JH-Marcus.dat

Oxidized form;Reduced form;log_k11;E

JH-Marcus.inp
(this file is modified to obtain the desired results)

and as an example

JH-Marcus.out
(not necessary to be present, it is generated as a result of the
calculation). 

If the requested fragment is not present in the database file 
JH-Marcus.dat, it is possible to add manually the missing data.
Note: E is not given for some couples ("X" in JH-Marcus.dat),
especially for those which contain exotic species. 
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B. INTERACTIVE MODE
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JH-Marcus.b does not support interactive mode. 
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C. TROUBLESHOOTING, FEEDBACK
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In case of bugs, any report sent to the authors (alan.liska@jh-inst.cas.cz)
is welcomed. 
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D. DISCLAIMER, LICENSE
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This program is being developed as a freeware with ABSOLUTELY NO WARRANTY
concerning the correct functionality of the software and the reliability of the
predicted data. The authors CARRY NO RESPONSIBILITY for any kind of situation
connected to use of this software as well as ARE NOT OBLIGED to provide any 
kind of support. 
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E. REVISION HISTORY
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1.00 Primary version.
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REFERENCES:
[1] Itamar Bodek, Warren J. Lyman, William F. Reehl, David H. Rosenblatt (Eds.):
 Environmental Inorganic Chemistry. Properties, Processes, and Estimation
 Methods. Pergamon Press, New York, Oxford, Beijing, Frankfurt, Sao Paulo,
 Sydney, Tokyo, Toronto 1988.
[2] Ralph G. Wilkins: Kinetics and Mechanism of Reactions of Transition Metal
 Complexes, 2nd Edition. Wiley-VCH, Weinheim 2002.
ACKNOWLEDGEMENTS
Markus Hoffmann: X11-BASIC, Version 1.25, 1997-2018, x11-basic.sourceforge.net
(Interpreter & Compiler)
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