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Ab initio calculations on large molecules using molecular fragments. Electronic and geometric characterization of acetylcholine

โœ Scribed by Genson, Donald W.; Christoffersen, Ralph E.


Book ID
126910190
Publisher
American Chemical Society
Year
1973
Tongue
English
Weight
829 KB
Volume
95
Category
Article
ISSN
0002-7863

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Ab initio calculations on large molecule
โœ Timothy D. Davis; Ralph E. Christoffersen; Gerald M. Maggiora ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 410 KB

An ab initio procedure, designed for investigation of large molecules and based upon studies of molecular frag ments, is extended to open shell systems u,sing the unresticted Hartree-Fock method. Investigated initially are the ethyl and vinyl radicals, and the ethylene triplet state.