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H2+ Molecular Orbital Calculations in MATLAB by Andrea Schuhmann is a document available to read on EtoBox.
PHY.F20 Molecular and Solid State Physics: Molecular orbitals of the molecular ion H2+ The files in this project can be used to calculate the matrices occuring in the Roothaan- equations for some of the simplest molecules. The definition of the molecule is done via the variables Z and xAtom, yAtom and zAtom. These are simple Nx1-vectors containing the atomic numbers and the position of the nuclei.
- Author
- Andrea Schuhmann
- Language
- EN