Résumé
Molecular aggregation effects on the static and dynamic electronic polarizability and hyperpolarizability are estimated within the time-dependent Hartree-Fock scheme by using a decomposition procedure over the atomic orbitals. For each molecule, the total property value consists in an algebraic sum of two contributions: an intrinsic part coming only from the atomic orbitals belonging to the molecule and a mixed contribution coming from the crossed terms associated with atomic orbitals describing the target molecule and its neighbors. All-trans hexatriene molecular clusters are examined to illustrate this decomposition scheme and to analyze the electronic cooperative behavior of the building units.
| langue originale | Anglais |
|---|---|
| Pages (de - à) | 197-203 |
| Nombre de pages | 7 |
| journal | Chemical Physics Letters |
| Volume | 370 |
| Numéro de publication | 1-2 |
| Les DOIs | |
| état | Publié - 7 mars 2003 |
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Effective molecular polarizabilities and hyperpolarizabilities in all-trans hexatriene clusters. / Botek, Edith; Champagne, Benoît.
Dans: Chemical Physics Letters, Vol 370, Numéro 1-2, 07.03.2003, p. 197-203.Résultats de recherche: Contribution à un journal/une revue › Article
TY - JOUR
T1 - Effective molecular polarizabilities and hyperpolarizabilities in all-trans hexatriene clusters
AU - Botek, Edith
AU - Champagne, Benoît
PY - 2003/3/7
Y1 - 2003/3/7
N2 - Molecular aggregation effects on the static and dynamic electronic polarizability and hyperpolarizability are estimated within the time-dependent Hartree-Fock scheme by using a decomposition procedure over the atomic orbitals. For each molecule, the total property value consists in an algebraic sum of two contributions: an intrinsic part coming only from the atomic orbitals belonging to the molecule and a mixed contribution coming from the crossed terms associated with atomic orbitals describing the target molecule and its neighbors. All-trans hexatriene molecular clusters are examined to illustrate this decomposition scheme and to analyze the electronic cooperative behavior of the building units.
AB - Molecular aggregation effects on the static and dynamic electronic polarizability and hyperpolarizability are estimated within the time-dependent Hartree-Fock scheme by using a decomposition procedure over the atomic orbitals. For each molecule, the total property value consists in an algebraic sum of two contributions: an intrinsic part coming only from the atomic orbitals belonging to the molecule and a mixed contribution coming from the crossed terms associated with atomic orbitals describing the target molecule and its neighbors. All-trans hexatriene molecular clusters are examined to illustrate this decomposition scheme and to analyze the electronic cooperative behavior of the building units.
UR - http://www.scopus.com/inward/record.url?scp=0037424220&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(03)00061-7
DO - 10.1016/S0009-2614(03)00061-7
M3 - Article
AN - SCOPUS:0037424220
VL - 370
SP - 197
EP - 203
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -