Local spin: A treatment beyond single determinant wave functions

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This Letter describes a partitioning of the expectation value 〈 over(S, ^) 2 〉 of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local s...

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Detalles Bibliográficos
Autores principales: Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
Formato: JOUR
Materias:
Population statistics
Quantum chemistry
Spin dynamics
Atomic orbitals
Electron systems
Electronic spins
Expectation values
Local spins
Multideterminantal
Numerical results
Open-shell systems
Particle models
Wave functions
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v470_n1-3_p136_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:This Letter describes a partitioning of the expectation value 〈 over(S, ^) 2 〉 of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local spin results which are physically reasonable for closed and open shell systems. Numerical results of the electronic spin population analyses of selected systems in the Hilbert space of atomic orbitals, arising from both single determinant wave functions and multideterminantal ones are analyzed and compared. © 2009 Elsevier B.V. All rights reserved.

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