Electron correlation effects on the angular momentum anisotropies of the dipole polarizabilities of the first-row stable atomic anions

Canuto, Sylvio

doi:10.1002/(sici)1097-461x(1997)63:2<459::aid-qua17>3.0.co;2-3

Int. J. Quant. Chem.

1997

DOI: 10.1002/(sici)1097-461x(1997)63:2<459::aid-qua17>3.0.co;2-3

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Electron correlation effects on the angular momentum anisotropies of the dipole polarizabilities of the first-row stable atomic anions

Sylvio Canuto

Abstract: ABSTRACT:The dipole polarizabilities of B P and O P are calculated using large basis sets and inclusion of high-order electron correlation effects. Special attention is given to the anisotropies derived from the different components of the orbital angular < < momentum M s 1, 0. A very large influence of the results on electron correlation is

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Cited by 2 publications

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Theoretical assessment of new molecules for second‐order nonlinear optics

Labidi

Kanoun

Wergifosse

et al. 2010

Int J of Quantum Chemistry

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The polarizabilities and first hyperpolarizabilities of nine recently synthesized compounds have been calculated ab initio to assess the effects of basis sets, of electron correlation (at the MP2 level), of frequency dispersion, and of the solvent within the polarizable continuum model, as well as to address structure-property relationships. These calculations confirm that moderate-size basis sets like 6-31þG* or 6-311þG* are enough to provide accurate estimates of the polarizabilities and first hyperpolarizabilities for these systems build from the combination of p-conjugated linkers with donor/acceptor moieties. They describe the specific behavior of the hyper-Rayleigh scattering (HRS) first hyperpolarizability and of its depolarization ratio as a function of the incident light frequency. Then, these calculations exemplify the large impact of including electron correlation and solvent effects on the first hyperpolarizabilities, and the crucial issue in view of optimizing the NLO compounds, that these effects are strongly system dependent. Finally, this theoretical investigation draws attention to the interplay between several second-order nonlinear optical molecular responses: the norm of the first hyperpolarizability (b), the projection on the dipole moment (b // ), which can be obtained from electric field-induced secondharmonic generation measurements, and the HRS response (b HRS ).

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Theoretical assessment of new molecules for second‐order nonlinear optics

Labidi

Kanoun

Wergifosse

et al. 2010

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

Polarizabilities of atoms and molecules, new insights into an old subject

Hohm

2000

Vacuum

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Electron correlation effects on the angular momentum anisotropies of the dipole polarizabilities of the first-row stable atomic anions

Cited by 2 publications

References 35 publications

Theoretical assessment of new molecules for second‐order nonlinear optics

Theoretical assessment of new molecules for second‐order nonlinear optics

Polarizabilities of atoms and molecules, new insights into an old subject

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