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Thursday , 23. January 2020

To do

  • Read up on SAPT (For real this time… with note writing too, please)
    • Read deeper into SAPT
  • Write more Jupyter code?
  • process any Molclus jobs that have completed
  • OHS Induction module
  • Safety oficer induction
  • Hand in OHS forms to Sarah

What I did

Non-Covalent Interactions


Are interactions based on the overall charges on the molecules/atoms, positive and negative regions interacting

  • As the charge difference increases , the electrostatic interaction increases, causing a stabilising effect
    • In SAPT, negative is more strongly interacting, positive is repulsive interaction


As electrons of degenerate orbitals with the same spin change places, there is a release of energy that stabilises the system

In multimolecular systems, this is more broadly reguarded as the “dance of electrons” that allows them to stabilise

Correlates to overalp, greater = higher exchange enrgy - destabilisng


A diple on one of the molecules in the system can induce a dipole in the other molecule


Is from fluctuating dipoles between weakly interacting molecules, where the electron density itself (not a dipole) is enough to shift the electron density in another molecule to create a dipole.

Electron density in close proximity willl interact

Charge Transfer

The electron density spill from one molecule to another