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Characterization of the progress of chemical reactions by ab initio bond orders

โœ Scribed by Lendvay, Gyorgy

Book ID
115438441
Publisher
American Chemical Society
Year
1994
Tongue
English
Weight
803 KB
Volume
98
Category
Article
ISSN
0022-3654

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๐Ÿ“œ SIMILAR VOLUMES

Bond orders and valencies from ab initio
Bond orders and valencies from ab initio wavefunctions: Application to prototypical molecules and to the characterization of solitons in polyenes
โœ Hugo O. Villar; Michel Dupuis ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 638 KB

Recent improved definitions of bond order and valencies are reviewed. Extensive tests of the determination of these properties from ab initio wavefunctions are reported, using prototypical molecules, such as methyl radical, ethylene, acetylene, water and hydrogen fluoride. The extension of these def