The electronic structures of zeolite and aluminophosphate frameworks are calculated via a periodic Hartree-Fock scheme with a series of Gaussian basis sets using CRYSTAL. Several approximations of the dependence of the Mulliken charges and atomic dipole and quadrupole moments are deduced with respect to internal parameters (bond distances and angles) to compute the electrostatic field effects due to the framework.
|Effective start/end date||1/08/97 → 31/12/04|
- periodic Hartree-Fock
- electrostatic field
- distributed multipole analysis
- CRYSTAL code