Atomic partition of the optical rotatory power of methylhydroperoxide

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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...

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Autores principales:	Sánchez, M., Ferraro, M.B., Alkorta, I., Elguero, J., Sauer, S.P.A.
Formato:	JOUR
Materias:	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
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v128_n6_p_Sanchez
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_00219606_v128_n6_p_Sanchez
record_format	dspace
spelling	todo:paper_00219606_v128_n6_p_Sanchez2023-10-03T14:24:14Z Atomic partition of the optical rotatory power of methylhydroperoxide Sánchez, M. Ferraro, M.B. Alkorta, I. Elguero, J. Sauer, S.P.A. 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 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. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v128_n6_p_Sanchez
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	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
spellingShingle	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 Sánchez, M. Ferraro, M.B. Alkorta, I. Elguero, J. Sauer, S.P.A. Atomic partition of the optical rotatory power of methylhydroperoxide
topic_facet	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
description	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.
format	JOUR
author	Sánchez, M. Ferraro, M.B. Alkorta, I. Elguero, J. Sauer, S.P.A.
author_facet	Sánchez, M. Ferraro, M.B. Alkorta, I. Elguero, J. Sauer, S.P.A.
author_sort	Sánchez, M.
title	Atomic partition of the optical rotatory power of methylhydroperoxide
title_short	Atomic partition of the optical rotatory power of methylhydroperoxide
title_full	Atomic partition of the optical rotatory power of methylhydroperoxide
title_fullStr	Atomic partition of the optical rotatory power of methylhydroperoxide
title_full_unstemmed	Atomic partition of the optical rotatory power of methylhydroperoxide
title_sort	atomic partition of the optical rotatory power of methylhydroperoxide
url	http://hdl.handle.net/20.500.12110/paper_00219606_v128_n6_p_Sanchez
work_keys_str_mv	AT sanchezm atomicpartitionoftheopticalrotatorypowerofmethylhydroperoxide AT ferraromb atomicpartitionoftheopticalrotatorypowerofmethylhydroperoxide AT alkortai atomicpartitionoftheopticalrotatorypowerofmethylhydroperoxide AT elgueroj atomicpartitionoftheopticalrotatorypowerofmethylhydroperoxide AT sauerspa atomicpartitionoftheopticalrotatorypowerofmethylhydroperoxide
_version_	1782030464268107776

Atomic partition of the optical rotatory power of methylhydroperoxide

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