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Calculation of polarizabilities by the CNDO method

✍ Scribed by Erik Nørby Svendsen; Torben Stroyer-Hansen

Publisher
Springer
Year
1977
Tongue
English
Weight
357 KB
Volume
45
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

The calculation of molar polarizabilitie
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✍ David F. V. Lewis 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 459 KB

Results of molecular orbital (MO) calculations by the complete neglect of differential overlap (CNDO/2) method on 50 small molecules are reported. The summation of calculated atomic polarizabilities are equated with molecular polarizabilities, and these are compared with experimentally determined Va

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## Abstract Electric polarizabilities are calculated by solving the first‐ and second‐order perturbation equations through a variational procedure. Satisfactory numerical results are obtained for a number of molecules using the CNDO approximation with an extended basis set.

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✍ H. Meyer; K.-W. Schulte; A. Schweig 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 466 KB

A procedure is outlined for the calculation of molecular static electric polnrizabilities ir! excited singkt 2nd triplet states using the "finite perturbation theory" in conjunction with the CNDO/S CI method. Numerical results for the sound and the three lowest excited singlet and triplet states of