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MNDO calculations of molecular electric polarizabilities, hyperpolarizabilities, and nonlinear optical coefficients

✍ Scribed by Michael J.S. Dewar; Yukio Yamaguchi; Sung Ho Suck

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
288 KB
Volume
59
Category
Article
ISSN
0009-2614

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✦ Synopsis

Molecular electric polarizabilities. hyperpo'larizabilities, and nonlinear optical coefficients have been calculated by the MNDO SCF MO method with reasonably satisfactory results.

We recently reported calculations of electric polarizabilities [I] and hyperpolarizabilities [2] for a number of molecules, using the MINDO/3 semiempirical SCF MO method [3] and finite perturbation theory [4]. These quantities can be used to calculate optical properties of crystals and satisfactory results were indeed obtained for the nonlinear optical coefficients of lithium fcrmate monohydrate [.5] .

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