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Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/21615
Título

Atomic partition of the optical rotatory power of methylhydroperoxide

AutorSánchez, Marina; Ferraro, Marta B.; Alkorta, Ibon ; Elguero, José ; Sauer, Stephan P. A.
Palabras claveChirality
Electric moments
HF calculations
Magnetic moments
Optical rotation
Organic compounds
Fecha de publicación13-feb-2008
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 128(6): 064318 (2008)
ResumenWe applied a methodology capable of resolving the optical rotatory power into atomic contributions. The individual atomic contributions to the optical rotatory power and molecular chirality of the methylhydroperoxide are obtained via a canonical transformation of the Hamiltonian by which the electric dipolar moment operator is transformed to the acceleration gauge formalism and the magnetic dipolar moment operator to the torque formalism. The gross atomic isotropic contributions have been evaluated for the carbon, the nonequivalent oxygen, and the nonequivalent hydrogen atoms of methylhydroperoxide, employing a very large Gaussian basis set which is close to the Hartree-Fock limit.
Descripción8 pages, 8 figures, 3 tables.-- PACS: 33.55.+b; 33.15.Bh; 33.15.Kr; 31.15.xr
Versión del editorhttp://dx.doi.org/10.1063/1.2826351
URIhttp://hdl.handle.net/10261/21615
DOI10.1063/1.2826351
ISSN0021-9606
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