Accession Number : ADA292305

Title :   Computational Investigation of the Stabilities of Some N, O, F Ions.

Descriptive Note : Technical rept.,

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Grice, M. E. ; Politzer, Peter

PDF Url : ADA292305

Report Date : 16 MAR 1995

Pagination or Media Count : 4

Abstract : In response to the suggestion of Jeff Bottaro, we have investigated the potential stabilities of four N, 0, F ions, 1 - 4. All four molecular geometries were optimized using a non-local density functional (DF) procedure (Gaussian 92/DEF; BLYP6/-31+G**) and also at the ab initio MP2/6-31+G** (frozen core) level. For 1, the MP optimization was carried out as well without the frozen- core approximation. All calculations were for spin-restricted singlet states; however the DF results were checked for stability relative to allowing them to become spin-unrestricted and/or complex and were determined to be stable in this respect. In order to ascertain whether the optimized structures correspond to true energy minima, vibration frequencies were computed for all four systems at the DF level and for 1 and 2 at the MP2; for the anions 3 and 4, the number of basis functions being used precluded MP2 frequency calculations. No imaginary vibration frequencies were found. This confirms that the optimized structures of all four systems do correspond to true energy minima, and that these ions should be able to exist. (AN)

Descriptors :   *IONS, *NITROGEN, *OXYGEN, *FLUORINE, STABILITY, OPTIMIZATION, COMPUTATIONS, MOLECULAR VIBRATION, MOLECULAR STRUCTURE, SPIN STATES, MOLECULAR ENERGY LEVELS.

Subject Categories : Inorganic Chemistry
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE