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I posting my question here since I have seen similar questions but I haven't found the specific answer I am searching for. I am seeking textbook recommendations on Molecular Orbital Theory with comprehensive sections and explanations on diatomic molecules. I want to learn how to construct the molecular orbital energy-level diagrams and to write the electronic configuration for diatomic molecules.

I have seen several books and papers such as Mulliken's papers, Spectra of Diatomic Molecules book by Herzberg, Molecular Quantum Mechanics by Atkins, and other modern books, etc but unfortunately, I haven't found sections that treat other than simple diatomic molecules. To be more specific, homonuclear diatomic molecules and Hydrides (i.e. LiH, BH, CH, ...) in the case of heteronuclear diatomic molecules. So I am looking for books that treat molecular orbital theory more than simple diatomic molecules (moderate and heavy heteronuclear diatomic molecules) and I haven't found any!

Any help in this regard is much appreciated.

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If you are interested in an applications, look at MO theory in the context or organic reactions, which is a part of chemistry where the theory works well. Check out Fleming's Frontier Orbitals and Organic Chemical Reactions:
https://onlinelibrary.wiley.com/doi/book/10.1002/9780470689493 .

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