✦ LIBER ✦
Intermolecular potentials of EDA complexes by semi-empirical theory dispersion energy terms in the PM3 method
✍ Scribed by Josef Messinger; Volker Buss
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- French
- Weight
- 703 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0040-4020
No coin nor oath required. For personal study only.
✦ Synopsis
The recently developed PM3 parametrlzatlon scheme for YNDOtype calculations by Stewart is shown to glve ground state propertles (geometrles. energies oi formation) of the complexes rormed between TCNE and a varlety of aromatic donors In qualltatlve agreement wlth ab lnitlo and avallable experlmental results, provlded appropriate dlsperslon energy terms are Included. The method appears to yleld geometrles for EDA complexes sultable ror electronic structure calculations.