NASA NTRS · 19920037229
Static second-order polarizability calculations for large molecular systems
Abstract
A procedure to calculate all second-order polarizability tensor elements in static fields has been developed. The calculations are based on semiempirical Hamiltonians (MNDO) that include shaped electric fields. The technique has been applied to mono-, di-, and trisubstituted benzenes incorporating nitro, methyl, and primary and secondary amino groups.
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Cardelino, Beatriz H., Stickel, Robert E., Moore, Craig E.. 1991-01-01. Static second-order polarizability calculations for large molecular systems. https://ntrs.nasa.gov/citations/19920037229
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