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Calculation of the intensities of the infrared spectra of acetonitrile complexes with Na+, Li+, and Mg+3cations by the CNDO/2 method

✍ Scribed by B. F. Minaev; T. O. Tlepbergenov; Z. M. Muldakhmetov


Publisher
Springer US
Year
1979
Tongue
English
Weight
305 KB
Volume
30
Category
Article
ISSN
0021-9037

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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