Distributed multipole analyses of zeolite and aluminophosphate frameworks calculated with a periodic Hartree-Fock Scheme

Project: Research

Description

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.
StatusFinished
Effective start/end date1/08/9731/12/04

Keywords

  • periodic Hartree-Fock
  • zeolite
  • electrostatic field
  • distributed multipole analysis
  • CRYSTAL code
  • aluminophosphate