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MNDO-PM3 investigation of molecule and ion hydration Part 1. Geometry and thermodynamics of H(H2O)n+ water clusters

โœ Scribed by L.G. Gorb; S.A. Ivashchenko; V.V. Goncharuk


Book ID
113258217
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
748 KB
Volume
331
Category
Article
ISSN
0166-1280

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MNDO study of fragmentations in mass spe
โœ Jan Hruลกรกk; Martin Tkaczyk ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 478 KB

## MNDO calculations of [C3H ,0]+' predict the parallel existence of both structures of radical cations of acetone (1) and propen-2-01 (2) in electron ionization spectra. The calculated heats of formation of 1+' (A@"Do = 783.2 kJ mol-' and of 2" (AflNDo = 649.8 kJ mol-') are in very good agreement