The use of pseudopotentials for the study of cation-ligand and intermolecular interactions
โ Scribed by A. Pullman; N. Gresh; J. P. Daudey; J. W. Moskowitz
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 289 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
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## Abstract For Abstract see ChemInform Abstract in Full Text.
Semi-empirical APUHF and ab initio UNO CASSCF/4-31G calculations have been carded out for the dimer of m-N-methylpyridinium nitronyl nitroxide cation (m-MPYNN + ) extracted from its experimental crystal structure in order to elucidate the origin of the large ferromagnetic effective exchange integral