“There must be chemistry in all these wave functions because we live in one world only”
Paul Popelier (Popelier 2000).
Abstract
Recently, the author of this paper and his research team have extended the orthodox quantum theory of atoms in molecules (QTAIM) to a novel paradigm called the two-component QTAIM (TC-QTAIM). This extended framework enables one to incorporate nuclear dynamics into the AIM analysis as well as performing AIM analysis of the exotic species; positronic and muonic species are a few examples. In present paper, this framework has been reviewed, providing some computational examples with particular emphasis on origins and applications, in a non-technical language. The main questions, enigmas and basic ideas that finally yielded the TC-QTAIM are considered in chronological order to help the reader comprehend the intuition behind the math. Finally, it is demonstrated that the TC-QTAIM and its more refined versions are able to tackle problems inaccessible to the orthodox QTAIM.
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Acknowledgments
The author is grateful to Dr. Cherif Matta, Dr. Paul Ayers, Miss. Farnaz Heidar Zadeh, Dr. Cina Foroutan-Nejad and Mr. Mohammad Goli for detailed reading of a previous draft and their fruitful comments and suggestions. The author is also indebted to his current Ph.D student Mohammad Goli for his dedicated work and outstanding contributions.
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This paper is dedicated to the memory of Prof. Richard F. W. Bader (1931–2012), a true genius and one of giants of theoretical chemistry.
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Shahbazian, S. Beyond the orthodox QTAIM: motivations, current status, prospects and challenges. Found Chem 15, 287–302 (2013). https://doi.org/10.1007/s10698-012-9170-0
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DOI: https://doi.org/10.1007/s10698-012-9170-0