Accession Number : ADA293711

Title :   On the Jahn-Teller Effect of Mn(2+) in Zinc-Blende ZnS Crystal.

Descriptive Note : Interim rept.,

Corporate Author : FLORIDA UNIV GAINESVILLE DEPT OF CHEMISTRY

Personal Author(s) : Stavrev, Krassimir K. ; Zerner, Michael C.

PDF Url : ADA293711

Report Date : 18 APR 1995

Pagination or Media Count : 26

Abstract : The excited states of Mn(2+) in zinc-blende ZnS crystal have been studied by the Intermediate Neglect of Differential Overlap model parameterized for spectroscopy (INDO/S) within the Restricted Open-Shell Hartree-Fock (ROHF)-Configuration Interaction (CI) approximation. The effect of the Jahn-Teller (JT) active e-mode on the first excited state (a(4)T1) has been examined with respect to energy barriers and geometric distortions. The dynamical JT effect has been studied and the excited state absorption (ESA) profiles for different e-mode conformations have been calculated. Good reproduction of the experimental ESA spectrum has been obtained for nuclear arrangements corresponding to small S-Mn-S angle distortions. The off-center Tau 2-mode vibrations were found to promote the JT coupling by reducing the barriers between the stable structures. jg

Descriptors :   *SPECTROSCOPY, *ZINC SULFIDES, *CRYSTALS, *MANGANESE, STABILITY, VIBRATION, MODELS, INTERACTIONS, EXCITATION, ENERGY, STRUCTURES, CONFIGURATIONS, BARRIERS, GEOMETRY, ABSORPTION, DISTORTION, NUCLEAR PROPERTIES, HARTREE FOCK APPROXIMATION.

Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Crystallography
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE