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A theoretical study of N-oxides (H3NO), N-imines (H3NNH) and N-ylides (H3NCH2)

โœ Scribed by J. Catalan; J.L.G. De Paz; C. Foces-Foces; F.Hernandez Cano; J. Elguero


Book ID
119116953
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
493 KB
Volume
181
Category
Article
ISSN
0166-1280

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Ab initio study of proton transfer in [H
โœ Lukasz Jaroszewski; Bogdan Lesyng; John J. Tanner; J.Andrew McCammon ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 605 KB

Quantum mechanical ab initio calculations at the MP2/6-3 lG\* level are performed on two proton bound dimer systems, [HsN-H-NHs]+ and [ H2N-H-OH,] +. Several calculations using a medium-size polarized basis set were performed as a check of the 6-3 IG\* results. Energies are calculated at heavy-atom