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Ab initio investigation of doping-enhanced electronic and vibrational second hyperpolarizability of polyacetylene chains

✍ Scribed by Champagne, Benoı̂t; Spassova, Milena; Jadin, Jean-Benoit; Kirtman, Bernard

Book ID
121803827
Publisher
American Institute of Physics
Year
2002
Tongue
English
Weight
398 KB
Volume
116
Category
Article
ISSN
0021-9606

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Bond length alternation effects on the s
Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains
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The static electronic longitudinal polarizability ␣ and second ## Ž . hyperpolarizability ␥ of all-trans planar polyacetylene chains have been computed at Ž . different levels of approximation by varying the bond length alternation BLA along the Ž . conjugated backbone. Although the restricted Ha

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The frequency-dependent electronic second hyperpolarizability of increasingly large polysilane chains is computed for the most common nonlinear optical Ž . NLO processes at the time-dependent Hartree᎐Fock level with the 6-31G atomic basis Ž e . set. Due to -conjugation, the longitudinal component ␥

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Hartree᎐Fock 6-31G level by using coupled Hartree᎐Fock and the double harmonic v Ž . e Ž . oscillator approximations, respectively. Although the ␤ 0 r␤ 0 ratio is slightly larger Ž . than unity and rather constant with respect to the substituent s , it turns out, for the e Ž . monosubstituted compo