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Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene

AutorValdemoro, Carmela ; Lara Castells, María Pilar de ; Bochicchio, R.; Pérez-Romero, E.
Fecha de publicación1997
EditorJohn Wiley & Sons
CitaciónInternational Journal of Quantum Chemistry 65: 107- 119 (1997)
ResumenThe properties of the spin-adapted reduced Hamiltonian (SRH) matrices and of their eigenvectors permit in many cases a projection of the two-electron matrices, which amounts to an effective truncation of the basis at the stage of the calculations which are time and as memory consuming. Besides this effective truncation of the basis, another simplification can be introduced by segregating an n-electron cloud from the N electrons of the system. Thus, the energy and the electron distribution of a smaller electronic cloud, for instance, the π or the σ cloud in aromatic systems, can be calculated; their separability being subsequently analyzed. Different relevant spaces have been examined in the study of the π-electron cloud in benzene and naphthalene. © 1997 John Wiley & Sons, Inc.
Identificadoresdoi: 10.1002/(SICI)1097-461X(1997)65:2<107::AID-QUA2>3.0.CO;2-#
issn: 0020-7608
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