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Ab initio studies of molecular geometries, electronic structures and infrared spectra of the substituted derivatives of methyl nitrate

✍ Scribed by X.-D. Gong; H.-M. Xiao


Book ID
114143574
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
141 KB
Volume
488
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES


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