Optimizing the second hyperpolarizability with minimally parametrized potentials
نویسندگان
چکیده
منابع مشابه
Saturation of the second hyperpolarizability for polyacetylenes
Polyacetylene (PA) polymers -(-CH=CH-), lead to large second hyperpolarizabilities (y) that increase with N. For small N the increase is quite rapid, eventually saturating (becoming linear in N) for N > N& Both experimental and theoretical attempts have been made to estimate N,Y,,. In 1994 this led to two Science papers, one obtaining NA, = 20 (semiempirical theory) and the other obtaining N,,,...
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The frequency-dependent vibrational second hyperpolarizability of CH42nFn molecules with n 50 – 4 has been computed for the most common nonlinear optical ~NLO! processes by adopting the perturbation approach due to Bishop and Kirtman @J. Chem. Phys. 95, 2646 ~1991!#. These calculations have been performed by using the Sadlej atomic basis set with the Hartree-Fock technique as well as with the M...
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The phenyl cation has been the subject of special interest since 1942, when it was proposed as an in termediate in the decomposi t ion of the benzene d iazonium ion [ 1 5 ] . The objective of this communica t ion is to discuss the change in the polarizabil i ty, a [6], and second hyperpolar izabi l i ty , y [6] of Q H 5 , resulting f rom geometry variat ions of this cation. In addi t ion these ...
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Restricted Hartree–Fock 6-31G calculations of electrical and mechanical anharmonicity contributions to the longitudinal vibrational second hyperpolarizability have been carried out for eight homologous series of conjugated oligomers—polyacetylene, polyyne, polydiacetylene, polybutatriene, polycumulene, polysilane, polymethineimine, and polypyrrole. To draw conclusions about the limiting infinit...
متن کاملA Dipole Interaction Model for the Molecular Second Hyperpolarizability
Lasse Jensen,*,† Kristian O. Sylvester-Hvid,‡ Kurt V. Mikkelsen,‡ and Per-Olof Åstrand§ Theoretical Chemistry, Materials Science Centre, RijksuniVersitet Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands, Department of Chemistry, UniVersity of Copenhagen, UniVersitetsparken 5, DK-2100 Copenhagen Ø, Denmark, Department of Chemistry, Norwegian UniVersity of Science and Technology, N-749...
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ژورنال
عنوان ژورنال: Journal of the Optical Society of America B
سال: 2013
ISSN: 0740-3224,1520-8540
DOI: 10.1364/josab.30.001438