Ab initio calculations on large molecules using molecular fragments. Preliminary investigation of ethyl chlorophyllide a and related molecules
✍ Scribed by Dale Spangler; Ross McKinney; Ralph E. Christoffersen; Gerald M. Maggiora; Lester L. Shipman
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 389 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0009-2614
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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.
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