Atomic partition of the optical rotatory power of methylhydroperoxide
We 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 electri...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2008 |
| País: | Argentina |
| Institución: | Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales |
| Repositorio: | Biblioteca Digital (UBA-FCEN) |
| Idioma: | inglés |
| OAI Identifier: | paperaa:paper_00219606_v128_n6_p_Sanchez |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v128_n6_p_Sanchez |
| Access Level: | acceso abierto |
| Palabra clave: | Chirality Electric dipole moments Gaussian distribution Hamiltonians Magnetic moments Set theory Acceleration gauge formalism Methylhydroperoxide Optical rotatory power Optical rotation hydrogen peroxide article chemical model chemistry magnetism optical rotation quantum theory Hydrogen Peroxide Magnetics Models, Chemical Optical Rotation Quantum Theory |
| Sumario: | We 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. © 2008 American Institute of Physics. |
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