Quantifying Intermolecular Interactions: Guidelines for the Molecular Recognition Toolbox
✍ Scribed by Christopher A. Hunter
- Publisher
- John Wiley and Sons
- Year
- 2004
- Tongue
- English
- Weight
- 732 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0044-8249
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📜 SIMILAR VOLUMES
General guidelines for development of small but efficient basis sets for intermolecular interaction calculations have been proposed and tested for simple model systems. It has been demonstrated that the use of overlap matched atomic orbitals (OMAO) leads to significant improvement in the first-order
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Ab inih SCF MO calculations for the hydrogen-bonded complexes betuxvn niwiles and hydrogen fluoride suggesr a slrong Iintlilr rckuionship between the charge density 01 Ihe hydrogen-bond crilical poinl and the hydrogen-bond energy. Furlher invaligaGon ol the topological properks or the charge density