Extension of the quantum theory of valence and bonding to molecular and crystal systems with translation symmetry
We have shown in previous publications that a general theory of charge-density partitions can be proposed for molecules from which rigorous definitions of atomic valence, atomic charge, and diatomic degree of bonding can be derived. We have now extended this theory to the case of periodic systems su...
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todo:paper_01631829_v40_n10_p7186_Bochicchio2023-10-03T15:01:42Z Extension of the quantum theory of valence and bonding to molecular and crystal systems with translation symmetry Bochicchio, R.C. Reale, H.F. Medrano, J.A. We have shown in previous publications that a general theory of charge-density partitions can be proposed for molecules from which rigorous definitions of atomic valence, atomic charge, and diatomic degree of bonding can be derived. We have now extended this theory to the case of periodic systems such as polymers or crystals. For this case, too, we have been able to define a partition, and obtain from it the diatomic degree of bonding (or statistical multiplicity of the bond). We also obtain, as in the molecular case, the atomic quantities valence and active and inactive charges. Free valence can be defined in spite of the fact that the density operator for the problem is duodempotent for the closed-shell case. For molecules instead, there is a nonvanishing free valence only in the open-shell case, due to the nonduodempotency of the density operator in that situation. Therefore, we have been able to provide for the first time a unified treatment of valence and bonding for molecules and periodic systems. We report numerical results for a few selected examples calculated in the semiempirical approximation modified neglect of differential overlap (MNDO), using the program mosol(qcpe 495). © 1989 The American Physical Society. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Reale, H.F. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Medrano, J.A. 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_01631829_v40_n10_p7186_Bochicchio |
| institution |
Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
We have shown in previous publications that a general theory of charge-density partitions can be proposed for molecules from which rigorous definitions of atomic valence, atomic charge, and diatomic degree of bonding can be derived. We have now extended this theory to the case of periodic systems such as polymers or crystals. For this case, too, we have been able to define a partition, and obtain from it the diatomic degree of bonding (or statistical multiplicity of the bond). We also obtain, as in the molecular case, the atomic quantities valence and active and inactive charges. Free valence can be defined in spite of the fact that the density operator for the problem is duodempotent for the closed-shell case. For molecules instead, there is a nonvanishing free valence only in the open-shell case, due to the nonduodempotency of the density operator in that situation. Therefore, we have been able to provide for the first time a unified treatment of valence and bonding for molecules and periodic systems. We report numerical results for a few selected examples calculated in the semiempirical approximation modified neglect of differential overlap (MNDO), using the program mosol(qcpe 495). © 1989 The American Physical Society. |
| format |
JOUR |
| author |
Bochicchio, R.C. Reale, H.F. Medrano, J.A. |
| spellingShingle |
Bochicchio, R.C. Reale, H.F. Medrano, J.A. Extension of the quantum theory of valence and bonding to molecular and crystal systems with translation symmetry |
| author_facet |
Bochicchio, R.C. Reale, H.F. Medrano, J.A. |
| author_sort |
Bochicchio, R.C. |
| title |
Extension of the quantum theory of valence and bonding to molecular and crystal systems with translation symmetry |
| title_short |
Extension of the quantum theory of valence and bonding to molecular and crystal systems with translation symmetry |
| title_full |
Extension of the quantum theory of valence and bonding to molecular and crystal systems with translation symmetry |
| title_fullStr |
Extension of the quantum theory of valence and bonding to molecular and crystal systems with translation symmetry |
| title_full_unstemmed |
Extension of the quantum theory of valence and bonding to molecular and crystal systems with translation symmetry |
| title_sort |
extension of the quantum theory of valence and bonding to molecular and crystal systems with translation symmetry |
| url |
http://hdl.handle.net/20.500.12110/paper_01631829_v40_n10_p7186_Bochicchio |
| work_keys_str_mv |
AT bochicchiorc extensionofthequantumtheoryofvalenceandbondingtomolecularandcrystalsystemswithtranslationsymmetry AT realehf extensionofthequantumtheoryofvalenceandbondingtomolecularandcrystalsystemswithtranslationsymmetry AT medranoja extensionofthequantumtheoryofvalenceandbondingtomolecularandcrystalsystemswithtranslationsymmetry |
| _version_ |
1807315010363326464 |