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Inne
Theoretical study on the polarizability and hyperpolarizability of hydrogen bonded complexes of nitropyridines with hydrogen fluoride.
Autorzy
Rok wydania
2009
Czasopismo
Journal of Molecular Structure-Theochem
Numer woluminu
916
Strony
72-75
DOI
10.1016/j.theochem.2009.09.008
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The static polarizability, and the static and dynamic hyperpolarizability of molecular hydrogen bonded complexes of nitropyridines with the hydrogen fluoride molecule and their ion pairs are investigated by ab initio time-dependent Hartree–Fock and Finite Field methods. The nonlinear electro-optical properties are calculated for a series of basis sets: 4−31G, 6−31G, 6−31G(d), 6−31G(d,p) and 6−311G(d,p). The calculated results show that the average value of the polarizability is almost independent of the form of the hydrogen bond, whereas a very large enhancement of the first and second hyperpolarizability due to proton transfer is found in the studied complexes.
Słowa kluczowe
Nonlinear optics, Time-dependent Hartree–Fock (TDHF) method, Finite Field (FF) method, Polarizabilities, Hyperpolarizabilities, Hydrogen bond
Adres publiczny
https://doi.org/10.1016/j.theochem.2009.09.008
Strona internetowa wydawcy
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