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