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Category Archives: science

Anion of uracil

Monday, February 7, 2011

My favourite molecule
This is an electron attachment to the uracil molecule. The initial Cs symmetry is lost and the ring gets buckled. This means that there is significant reorganization of molecular framework. Why? An excess electron occupies the π* antibonding orbital and such a distortion leads to the structure that is favorable from the [...]

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NH4Cl

Saturday, February 5, 2011

Homo orbital od the NH4Cl molecule
These are plots of the electron density of HOMO orbital. These cuts correspond to some values of electron density. The “quarters” were extracted from the complete densities using the tool developed by my colleague Maciej Haranczyk.

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