Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene
The 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...
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todo:paper_00207608_v65_n2_p107_Valdemoro2023-10-03T14:19:15Z Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene Valdemoro, C. De Lara-Castells, M.P. Bochicchio, R. Pérez-Romero, E. The 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. Fil:Bochicchio, R. 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_00207608_v65_n2_p107_Valdemoro |
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Universidad de Buenos Aires |
| institution_str |
I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
The 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. |
| format |
JOUR |
| author |
Valdemoro, C. De Lara-Castells, M.P. Bochicchio, R. Pérez-Romero, E. |
| spellingShingle |
Valdemoro, C. De Lara-Castells, M.P. Bochicchio, R. Pérez-Romero, E. Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene |
| author_facet |
Valdemoro, C. De Lara-Castells, M.P. Bochicchio, R. Pérez-Romero, E. |
| author_sort |
Valdemoro, C. |
| title |
Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene |
| title_short |
Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene |
| title_full |
Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene |
| title_fullStr |
Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene |
| title_full_unstemmed |
Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene |
| title_sort |
relevant space within the spin-adapted reduced hamiltonian theory. ii. study of the π cloud in benzene and naphthalene |
| url |
http://hdl.handle.net/20.500.12110/paper_00207608_v65_n2_p107_Valdemoro |
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