Abstract
Computational modelling has grown over the last 40 years into a widely applied methodology in the scientific community. The uptake in the chemistry, as in other sciences, has not always been smooth, although the movement gains momentum as increasing computer power correspondingly increases the complexity of computer simulations of chemical systems.
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Notes
- 1.
The Born-Oppenheimer approximation has some limitations in accurately modelling chemical systems, for example where the ground and excited state are energetically close, or where the nature of bonding transitions between ionic and covalent. For further discussion see [5].
- 2.
For further details on computer simulation methods and the approximations therein see [5].
- 3.
Experiments draw from and feed back into theory. Simulations differ in this regard, as the theory into which they feed back is that of simulation rather than theory of chemistry.
- 4.
This is particularly problematic: given that if a simulated system fortuitously accords with data from the real world given certain parameters, it could be from a cancellation of errors, chemists using such a simulation to predict how a system would behave if a parameter were changed have to trust that the model will also recreate these variations in the system accurately. There is often no way to check.
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Austen, K.F. (2016). Theory Choice in Chemistry: Attitudes to Computer Modelling in Chemistry. In: Tobin, E., Ambrosio, C. (eds) Theory Choice in the History of Chemical Practices. SpringerBriefs in Molecular Science(). Springer, Cham. https://doi.org/10.1007/978-3-319-29893-1_6
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