Résumé
Semiempirical quantum chemistry techniques were used for the study of linear and second-order nonlinear optical properties of 3-methyl-4- nitropyridine-1-oxyde (POM) crystal. The polarizability and first hyperpolarizability of increasingly large one-dimensional, two-dimensional and three-dimensional clusters of POM were evaluated. Time-dependent Hartree-Fock approach was used to determine the static and dynamic responses in combination with semiempirical Austin model 1 Hamiltonian. Second-order MØller- Plesset perturbation theory was used for assessment of the electron correlation effects for the POM monomer and dimer. Use of a sum-over-states method to attribute the first hyperpolarizability to a charge-transfer excited state was also described.
| langue originale | Anglais |
|---|---|
| Pages (de - à) | 7390-7400 |
| Nombre de pages | 11 |
| journal | The journal of chemical physics |
| Volume | 121 |
| Numéro de publication | 15 |
| Les DOIs | |
| état | Publié - 15 oct. 2004 |
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Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal. / Guillaume, Maxime; Botek, Edith; Champagne, Benoît; Castet, Frédéric; Ducasse, Laurent.
Dans: The journal of chemical physics, Vol 121, Numéro 15, 15.10.2004, p. 7390-7400.Résultats de recherche: Contribution à un journal/une revue › Article
TY - JOUR
T1 - Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal
AU - Guillaume, Maxime
AU - Botek, Edith
AU - Champagne, Benoît
AU - Castet, Frédéric
AU - Ducasse, Laurent
PY - 2004/10/15
Y1 - 2004/10/15
N2 - Semiempirical quantum chemistry techniques were used for the study of linear and second-order nonlinear optical properties of 3-methyl-4- nitropyridine-1-oxyde (POM) crystal. The polarizability and first hyperpolarizability of increasingly large one-dimensional, two-dimensional and three-dimensional clusters of POM were evaluated. Time-dependent Hartree-Fock approach was used to determine the static and dynamic responses in combination with semiempirical Austin model 1 Hamiltonian. Second-order MØller- Plesset perturbation theory was used for assessment of the electron correlation effects for the POM monomer and dimer. Use of a sum-over-states method to attribute the first hyperpolarizability to a charge-transfer excited state was also described.
AB - Semiempirical quantum chemistry techniques were used for the study of linear and second-order nonlinear optical properties of 3-methyl-4- nitropyridine-1-oxyde (POM) crystal. The polarizability and first hyperpolarizability of increasingly large one-dimensional, two-dimensional and three-dimensional clusters of POM were evaluated. Time-dependent Hartree-Fock approach was used to determine the static and dynamic responses in combination with semiempirical Austin model 1 Hamiltonian. Second-order MØller- Plesset perturbation theory was used for assessment of the electron correlation effects for the POM monomer and dimer. Use of a sum-over-states method to attribute the first hyperpolarizability to a charge-transfer excited state was also described.
UR - http://www.scopus.com/inward/record.url?scp=8344278840&partnerID=8YFLogxK
U2 - 10.1063/1.1790952
DO - 10.1063/1.1790952
M3 - Article
AN - SCOPUS:8344278840
VL - 121
SP - 7390
EP - 7400
JO - The journal of chemical physics
JF - The journal of chemical physics
SN - 0021-9606
IS - 15
ER -