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

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