README.md

DINUCLEAR SCO PREDICTION

This repository contains all the necessary codes to predict the thermodynamic parameters of a dinuclear SCO transition of a system based on a variation of the Slichter and Drickamers model.

TABLE OF CONTENTS

1. REQUIREMENTS
2. INPUT
3. EXECUTION
4. RESULTS

REQUIREMENTS

The code used in this simulation has been created using Python (version 3.11.5). It contains the modules of: numpy (v. 1.24.3), plotly (5.9.0) , scipy (v. 1.11.1), os and sys.

INPUT

There are two input files needed:

1. parameters.dat file, which contains:

xT_max : Maximum theoretical value of the magnetic susceptibility for the system (in case of 2 FeII is 9.8)
xT min : Minimum theoretical value of the magnetic susceptibility  for the system (in case of 2 FeII is 0.0)
ΔH_guess : Initial guess of the enthalpy difference between QQ-SS
ΔS_guess : Initial guess of the entropy difference between QQ-SS
W_guess : Initial guess of the W value. W = ΔH(QS-SS) - ΔH(QQ-S)/2
gamma_guess : initial guess of the interaction parameter gamma

2. A file containing your experimental magnetic susceptibility (χT) and temperatures, one on each column, respectively.

EXECUTION

To execute the program in your machine use python DiSCO_Exp-Comp.py name_file_experimental_values.dat. If name_file_experimental_values.dat not provided, it uses the experimental_data.dat file as default.

RESULTS

After executing the code you will receive two kinds of output:

1. First on the screen will be printed the values of each optimized parameter: ΔH, ΔS, W and γ.

2. The second one is that it will generate, if it is already not created, a directory called /output. In this directory the plots of each system will be saved in .html format.