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¶

Electrostatic¶

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

Exchange¶

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

Induction¶

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

Dispersion¶

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