Quantum chemistry autonomy

Dewar MJS (1989) A critique of frontier orbital theory. J Mol Struct (Theochem) 200 301-323 Doering W von E, Roth WR (1962) The overlap of two allyl radicals or a four-centered transition state in the cope rearrangement. Tetrahedron 18 67-74 Barman J (2004) Laws, symmetry, and symmetry breaking invariance, conservation principles, and objectivity. PSA 2002 Presidential Address, Philos Sci 71 1227-1241 Fisher G (2006) The autonomy of models and explanation anomalous molecular rearrangements in early twentieth-century physical organic chemistry. Stud Hist Philos Sci A 37 562-584 Gavroglu K, Simoes A (2012) Neither physics nor chemistry a history of quantum chemistry. MIT Press, Cambridge, MA... 

The narrative about the development of quantum chemistry should not be considered only as the history of the way a particular (sub)discipline was formed and established. It is, at the same time, "part and parcel" of the development of quantum mechanics. The formation of the particular (sub)discipline does, indeed, have a relative autonomy, with respect to the development of quantum mechanics, but this kind of autonomy can only be properly appreciated when it is embedded within the overall framework of the development of quantum mechanics. The history of quantum mechanics is, certainly, not an array of milestones punctuated by the "successes" of... 

Even more recently, in 1994, the quantum chemist Bader, echoing Kant, but explicitly adding a reductionistic picture, wrote 15 A scientific discipline becomes exact, in the sense that predictions become possible, as soon as the classification represents the physics that underlies an observation. And at a philosophy of chemistry conference in 1996,16 Frenking (1998,106-107), a theoretical chemist, discussing the autonomy of chemistry, says ... 

It is one of the most basic assumptions of chemistry that a complex molecular electronic structure can be thought of as a series of environment-insensitive substructures with a large degree of autonomy. In particular for many molecules we think of the total structure as composed of pairs of electrons (inner shells, lone pairs, bond pairs) and this idea can be translated into a quantum-mechanical model in which each separate pair (or group) has its own wavefunction. If this is so, then most of the analysis which we have used for the total electronic structure can be taken over unchanged in a description of the separate pairs. 

By cOTitrast the new volume does not repeat any of these topics with the possible exception of the perennial topic of reduction of chemistry to quantum mechanics, but this time by Hinne Hettema, one of the newcomers to the field who did not appear in the earlier volume. Olimpia Lombardi writes about a related topic, that of the ontological autonomy of the chemical world as mentioned above. Another newcomer, Alexandru Manafu, proposes a novel approach to another related issue, that of emergence in chemistry. 

The ontological autonomy of chemistry is tied with the failure of (at least some versions of) reductionism. Indeed, if all chemical laws are obtainable from quantum-mechanical laws, then how could the belief in the autonomy of this discipline be maintained Since emergence makes possible the existence of sui generis chemical properties, laws, and explanations, it is natural to think that emergence can justify the ontological autonomy of chemistry. 

Altogether, this doctoral thesis lays out important foundations for the quantum mechanical treatment of molecular processes that we anticipate to be very useful in the context of applications of ultrafast laser pulses to chemistry. To conclude, we were impressed by the level of autonomy of Dr. M. Sala and his strong ability to take initiative at all the stages of his Ph.D. work. 

If we look at Eric Scerri s approach to the question of reductionism, we see that he not only rejects hard reductionism, which aims to explain all chemical phenomena in terms of quantum mechanics, but also the fallback soft position that posits an ontological dependence without demanding reduction at the level of explanation. Instead, he proposes a third option that consists in defending the autonomy of chemistry by proclaiming that the debate involves different levels of reality that are autonomous though interconnected . In particular, he emphasizes the difference between the orbitals as they are used by chemists and those dealt with by physicists working in quantum theory. Indeed, Scerri maintains that chemistry teachers should specify that the orbitals that they are talking about are not those of modern quantum mechanics. Nevertheless, it is probable that this... 

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