Abstract
In this paper I briefly reply to Shant Shahbazian’s comments on my paper “Austere quantum mechanics as a reductive basis for chemistry” and argue that quantum theory of atoms in molecules can be characterised as a research programme in the theories of chemistry. I also explore the areas in which Shahbazian and me agree and disagree.
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Notes
Based upon the (single) personal conversation I have had with Richard I would also argue that this conclusion supports what then and now I perceived to be Richard’s main aim of his programme: the elimination, on grounds deriving from physics, of clearly wrong theoretical models. As a philosopher of science I have to make the side-note that well working, but wrong, theories are more common in the sciences than is often realised. It seems more fruitful, as I argue in this reply, to relax Bader’s eliminative stance to a critical role, in which QTAIM can be used to regulate the use of such models.
In addition, as Shahbazian mentions, there is a second set of properties that can be derived from the reduced second order density, such as polarisabilities. These properties can also be calculated with the orbital model, and in this particular area QTAIM has large similarities with normal ab initio theory. For the purposes of the point I wish to make here, we do not need to consider these in detail. In passing I note that I agree with Shahbazian on this point.
It is worth noting that emendations of QTAIM which pay more attention to these ‘chemical’ aspects of the theory are currently being developed. In private correspondence with me, Shahbazian also noted that there is a significant of chemistry in Bader (1990), and that this is at points not always in agreement with the ‘austere’ side of the theory.
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Hettema, H. QTAIM as a research programme: a reply to Shahbazian. Found Chem 15, 335–341 (2013). https://doi.org/10.1007/s10698-013-9193-1
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DOI: https://doi.org/10.1007/s10698-013-9193-1