zeff 1.0.0

An effective nuclear charge calculator

Z_eff

An effective nuclear charge calculator.

Introduction

If you are a chemistry teacher or student, chances are that you are going to do Z_eff and S calculations based on Slater’s Rules or on Clementi *et al* screening constants. Probably while teaching/learning periodic trends.

This simple project automates these calculations returning them as tables (Pandas DataFrames) so that one can easily plot the data or manipulate them. Indeed, there are plot functions that can do graphs providing a convenient visualization functionality for classes.

Installation

Just clone or download this repo. This is not a package (yet, maybe someday :-))

Usage

Look at some examples at the tutorial available as a Jupyter notebook.

Under the hood - Requirements

This project relies heavily on mendeleev, pandas and matplotlib packages so these must be installed. Check the requirements.txt file for requirements and feel free to use it to create a virtual environment.

Contributing

All contributions are welcome.

Issues

Feel free to submit issues regarding:

• recommendations

• more examples for the tutorial

• enhancement requests and new useful features

• code bugs

Pull requests

• before starting to work on your pull request, please submit an issue first

• fork the repo

• clone the project to your own machine

• commit changes to your own branch

• push your work back up to your fork

• submit a pull request so that your changes can be reviewed

For full details on how to contribute, check out the Contributing Guide.

License

MIT, see LICENSE.

Citing

If you use Z_eff in a scientific publication or in classes, please consider citing as:

F. L. S. Bustamante, Zeff - An effective nuclear charge (Z_eff) and shielding (S) calculator and graphing tool., 2019 - Available at: GitHub repository