Electrostatic potential and interaction energies of molecular entities occluded in the AlPO4-15 molecular sieve: determination from X-ray charge density analysis Original Research Article

Electrostatic interaction energies of water molecules, hydroxyl and ammonium ions occluded in AlPO4-15 molecular sieve are estimated from the modeling of the experimental X-ray charge density by numerical integration using a partitioning of the density based on multipolar pseudo-atoms.