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Principal interacting orbital (PIO), based on quantum chemical calculations, provides chemists with visualization of a set of semi-localized dominant interacting orbitals.[1] The method offers additional perspective to molecular orbitals (MO) obtained from quantum chemical calculations (DFT for instance), which often provide extensively delocalized orbitals that are hard to interpret and relate with chemists' intuition on electronic structures and orbital interactions. Several other efforts have been made to help visualize semi-localized dominant interacting orbitals that represents well chemists' intuition, while maintaining the mathematical rigorosity. Notable examples include the natural atomic orbitals (NAO), natural bond orbitals (NBO),[2] charge decomposition analysis (CDA),[3] and adaptive natural density partitioning (AdNDP).[4] PIO analysis uniquely provides semi-localized MOs that are chemically accurate (i.e., not always produces 2-center-2-electron localized orbitals, continuous evolution of PIOs along potential energy surface, etc.) and easy to interpret.
^Zhang, Jing-Xuan; Sheong, Fu Kit; Lin, Zhenyang (2018-07-05). "Unravelling Chemical Interactions with Principal Interacting Orbital Analysis". Chemistry - A European Journal. 24 (38): 9639–9650. doi:10.1002/chem.201801220. PMID 29667258. S2CID 4947172.
^Glendening, Eric D.; Landis, Clark R.; Weinhold, Frank (2013-03-09). "NBO 6.0: Natural bond orbital analysis program". Journal of Computational Chemistry. 34 (16): 1429–1437. doi:10.1002/jcc.23266. ISSN 0192-8651. PMID 23483590. S2CID 10602809.
^Dapprich, Stefan; Frenking, Gernot (June 1995). "Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals". The Journal of Physical Chemistry. 99 (23): 9352–9362. doi:10.1021/j100023a009. ISSN 0022-3654.
^Zubarev, Dmitry Yu.; Boldyrev, Alexander I. (2008). "Developing paradigms of chemical bonding: adaptive natural density partitioning". Physical Chemistry Chemical Physics. 10 (34): 5207–5217. Bibcode:2008PCCP...10.5207Z. doi:10.1039/b804083d. ISSN 1463-9076. PMID 18728862.
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