Phosphorus analogs of diazonium ions. 2. Protonation of nitrogen, phosphorus nitride, and phosphorus dimer
| Autor: | Paul E. Haney, Christopher J. Horan, Rainer Glaser |
|---|---|
| Rok vydání: | 1993 |
| Předmět: |
Phosphorus
Dimer General Engineering chemistry.chemical_element Protonation Nitride Potential energy chemistry.chemical_compound chemistry Computational chemistry Potential energy surface Physics::Atomic and Molecular Clusters Proton affinity Molecule Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | The Journal of Physical Chemistry. 97:1835-1844 |
| ISSN: | 1541-5740 0022-3654 |
| Popis: | The potential energy surfaces of protonated N 2 , P 2 , and PN are explored at RHF, MP2, and CISD levels. Stationary structures were not only optimized but also characterized by computation of their vibrational frequencies at each of these levels. Model dependencies of potential energy surface characteristics, geometries, vibrational frequencies, relative isomer stabilities, and proton affinities are studied in a systematic fashion |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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