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Theoretical and experimental models of molecules illustrated with quantum-chemical calculations of electronic structure of H2CN2 isomers
List of Titles
Theoretical and experimental models of molecules illustrated with quantum-chemical calculations of electronic structure of H2CN2 isomers
Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/39904
- Title
- Theoretical and experimental models of molecules illustrated with quantum-chemical calculations of electronic structure of H2CN2 isomers
- Author(s)
- Ogilvie, John F.; Wang, Feng
- Abstract
- To compare aspects of theoretical and experimental models of molecules, we employ the results of quantum-chemical calculations on diazomethane and six structural isomers with formula H2CN2; significant deficiencies of both models impede comparison between a calculated value of a property and a corresponding value deduced from experiment.
- Publication type
- Book chapter
- Research centre
- Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation
- Source
- Models, mysteries, and magic of molecules / Jan C. A. Boeyens and John F. Ogilvie (eds.), Chapter 16, pp. 341-364
- Publication year
- 2008
- FOR Code(s)
- 029901 Biological Physics; 060102 Bioinformatics
- Keyword(s)
- H2CN2 isomers; Molecular models
- Publisher
- Springer
- ISBN
- 9781402059407
- Publisher URL
- http://www.springer.com/chemistry/book/978-1-4020-5940-7
- Publisher URL
- http://books.google.com/books?id=g4lompf0WgIC
- Copyright
- Copyright © 2008 Springer. All rights reserved.
- Peer reviewed
