Comparative Study of Optical Nonlinearities in Substituted Polyynes versus the Corresponding Polyenes and Polyphenyls

Comparative Study of Optical Nonlinearities in Substituted Polyynes versus the Corresponding Polyenes and Polyphenyls

The frequency-dependent polarizability, hyperpolarizability, and second hyperpolarizability of a series of donor−acceptor polyynes (III) have been calculated by the correction vector approach, using both singly and doubly excited configurations. The results are compared with those obtained for the c...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1997-02, Vol.101 (9), p.1763-1766
Hauptverfasser: Albert, I. D. L., Morley, J. O., Pugh, D.
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container_issue 9
container_start_page 1763
container_title The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
container_volume 101
creator Albert, I. D. L.
Morley, J. O.
Pugh, D.
description The frequency-dependent polarizability, hyperpolarizability, and second hyperpolarizability of a series of donor−acceptor polyynes (III) have been calculated by the correction vector approach, using both singly and doubly excited configurations. The results are compared with those obtained for the corresponding polyenes (I) and polyphenyls (II). Both the SHG and THG coefficients of the polyynes (III) are predicted to be significantly larger than those of the polyphenyls (II) but inferior to those of the polyenes (I) at this level of theory. The inclusion of doubly excited configurations in the evaluation of the hyperpolarizability tensor for the polyynes increases the absolute value relative to calculations which include singly excited configurations alone, but the reverse is true for the polyenes where the absolute value decreases with the inclusion of doubly excited configurations.
doi_str_mv 10.1021/jp963040r
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The inclusion of doubly excited configurations in the evaluation of the hyperpolarizability tensor for the polyynes increases the absolute value relative to calculations which include singly excited configurations alone, but the reverse is true for the polyenes where the absolute value decreases with the inclusion of doubly excited configurations.</abstract><pub>American Chemical Society</pub><doi>10.1021/jp963040r</doi><tpages>4</tpages></addata></record>
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title Comparative Study of Optical Nonlinearities in Substituted Polyynes versus the Corresponding Polyenes and Polyphenyls
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