Accession Number : ADA190266

Title :   An ab initio Study of the Crystalline Structure of Sulfuric Acid (H2SO4)- The Point Charge Model.

Descriptive Note : Master's thesis,

Corporate Author : TEXAS UNIV AT AUSTIN

Personal Author(s) : McCormick, Mark A

PDF Url : ADA190266

Report Date : Dec 1987

Pagination or Media Count : 77

Abstract : The point charge model is used to calculate the crystal structure of sulfuric acid (H2SO4) with the 6-31 G basis set. The point charge model accurately reproduces the structural trends which occur in transforming from the gas to the solid phase. The calculated crystal structure of sulfuric acid is in reasonably good agreement with both the X ray and neutron diffraction structures. The point charge model is shown to precisely simulate the deformation forces which are present in the solid upon crystallization. The point charge model exhibits a definite shift of electron density from the bridging hydrogens to the acceptor atoms, identical to those found in other ab inito studies. The calculated crystal structures are insensitive to the magnitude of the point charges.

Descriptors :   *CRYSTAL STRUCTURE, *SULFURIC ACID, *X RAY DIFFRACTION, ATOMS, CRYSTALLIZATION, ELECTRON ACCEPTORS, ELECTRON DENSITY, HYDROGEN, NEUTRON DIFFRACTION, SOLID PHASES, VAPOR PHASES, COMPUTER AIDED DIAGNOSIS, THESES

Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Crystallography

Distribution Statement : APPROVED FOR PUBLIC RELEASE