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The electronic structure of substituted benzenes; ab initio calculations and photoelectron spectra for phenol, the methyl- and fluoro-derivatives, and the dihydroxybenzenes

โœ Scribed by Michael H. Palmer; William Moyes; Martin Speirs; J.Neil A. Ridyard


Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
581 KB
Volume
52
Category
Article
ISSN
0022-2860

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Ab initio electronic structure calculati
โœ M.A. Vincent; J.N.L. Connor; Mark S. Gordon; George C. Schatz ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 643 KB

Properties of the stationary points on the potential energy surface of the ClHCl and HClz systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates fo