Abstract
Iodine [1] forms an interesting and simple molecular diatomic solid that undergoes a molecular to atomic phase transition at a relatively low pressure [2–12]. Moreover, the bond lenght of I2 in the solid is 2.715 Å, some 0.048 Å greater than for the isolated molecule. This is part of the evidences that suggest that the electronic distribution of I2 is very sensitive to its thermodynamic environment. Thus, so are the interactions between iodine atoms. Therefore a strong coupling exists between the charge distribution and the structural characteristics. Our object is to elucidate the calculational requirements needed to understand this system.
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Kuchta, B., Luty, T., Rohleder, K., Etters, R.D. (1997). The Influence of Electronic Changes on Structural Phase Transformations in Solid Iodine Under Pressure. In: Munn, R.W., Miniewicz, A., Kuchta, B. (eds) Electrical and Related Properties of Organic Solids. NATO ASI Series, vol 24. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-5790-2_25
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DOI: https://doi.org/10.1007/978-94-011-5790-2_25
Publisher Name: Springer, Dordrecht
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