Accession Number : ADA255811


Title :   Ab Initio Molecular Orbital Calculations for Magnesium-Containing Systems


Descriptive Note : Final rept. 1 Jun 1991-31 May 1992


Corporate Author : ROYAL HOLLOWAY AND BEDFORD NEW COLL EGHAM (UNITED KINGDOM) DEPT OF CHEMISTRY


Personal Author(s) : Gardner, P J ; Steele, D


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a255811.pdf


Report Date : Aug 1992


Pagination or Media Count : 15


Abstract : Ab initio molecular orbital calculations for selected magnesium- containing systems have been performed with extended basis sets to examine the convergence of the electrical dipole moment and the total electronic energy.


Descriptors :   *MAGNESIUM , *MOLECULAR ORBITALS , ELECTRONICS , ENERGY , MOMENTS , DIPOLE MOMENTS , HEAT OF FORMATION , ELECTRICAL PROPERTIES , DIPOLES , CONVERGENCE , MOLECULAR STRUCTURE


Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Electricity and Magnetism
      Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE