|Example: Calculation of the proton chemical shift in liquid water|
...... etc. Average the calculated proton shifts to get the liquid shift.
<- Click on the "Jmol"-tag to get the menu
|To calculate local molecular properties in liquids, like proton chemical shifts, deuteron quadrupole coupling constants, etc., we combine molecular dynamics simulations with quantum chemical calculations as shown here for an ensemble of 64 molecules. The solvent shift is the difference of the liquid and the gas phase value. The latter is simply obtained from a quantum chemical calculation for a single molecule. Press the buttons on the right from top to bottom.|