Modular chemical geometry and symbolic calculation
| Autor: | Joseph F. Capitani, M. P. Barnett |
|---|---|
| Rok vydání: | 2005 |
| Předmět: |
Cyclobutanes
business.industry Chemistry Gaussian Atom (order theory) Modular design Condensed Matter Physics Computational geometry Atomic and Molecular Physics and Optics Algebra symbols.namesake Interfacing Simple (abstract algebra) Computational chemistry symbols Physical and Theoretical Chemistry business Quantum |
| Zdroj: | International Journal of Quantum Chemistry. 106:215-227 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/qua.20807 |
| Popis: | We discuss (a) the construction of formulas for the puckering of 4 and 5 atom rings from simple geometrical principles; (b) the application of these formulas to the study of cyclobutanes and heterocyclic analogues; (c) the way the derivations are represented (i.e., the style facilitates symbolic calculations for many more chemical topics; (d) interfacing the Gaussian package and Mathematica; and (e) some representations of molecular properties in Mathematica and algorithmic operations on these. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 |
| Databáze: | OpenAIRE |
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