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An investigation of the molecular geometry and electronic structure of nitryl chloride by a combination of rotational spectroscopy and ab initio calculations

✍ Scribed by Francis, S. G.; Harvey, J. N.; Walker, N. R.; Legon, A. C.


Book ID
120225513
Publisher
American Institute of Physics
Year
2008
Tongue
English
Weight
485 KB
Volume
128
Category
Article
ISSN
0021-9606

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Ab initio and indo molecular orbital cal
✍ Jan van Lierop; Ad van der Avoird; Binne Zwanenburg πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 French βš– 557 KB

Molecular orbital calculations are presented for the parent sulfine and some mono-and dihalogensubstituted sulfines, using ab initio and INDO methods. A partial geometry optimization was performed for nine different sulfines. Charge distributions, potential surfaces and dipole moments were calculate