Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?

    Authors

    K. Y. Suponitsky; A. E. Masunov;M. Y. Antipin

    Comments

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    Abbreviated Journal Title

    Mendeleev Commun.

    Keywords

    ELECTRIC PROPERTIES; BASIS-SETS; THERMOCHEMICAL KINETICS; DENSITY; FUNCTIONALS; M-NITROANILINE; DESIGN; SIZE; 1ST; ATOMS; Chemistry, Multidisciplinary

    Abstract

    Hyperpolarizability of conjugated molecules with relatively long pi-system (three and more double bonds in the pi-bridge) and molecular aggregates (composed of the same molecules) can be predicted at the Density Functional Theory level with the 6-31G basis set to within 5-10% (compared to 6-31+G* results), while 6-31G* and especially MIDI! basis sets are much less accurate.

    Journal Title

    Mendeleev Communications

    Volume

    19

    Issue/Number

    6

    Publication Date

    1-1-2009

    Document Type

    Article

    Language

    English

    First Page

    311

    Last Page

    313

    WOS Identifier

    WOS:000272875900005

    ISSN

    0959-9436

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