Ab initio calculations on large molecules using molecular fragments. Initial studies on open shell systems

✍ Scribed by Timothy D. Davis; Ralph E. Christoffersen; Gerald M. Maggiora

• Publisher: Elsevier Science
• Year: 1973
• Tongue: English
• Weight: 410 KB
• Volume: 21
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(73)80312-4

✦ Synopsis

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.