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Theoretical simulation of the topochemical polymerization of some diacetylene molecules

✍ Scribed by R. Salcedo; L.E. Sansores; A.A. Valladares; D. Likhatchev; L. Alexandrova; T. Ogawa


Book ID
103354730
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
380 KB
Volume
37
Category
Article
ISSN
0032-3861

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We report a systematic investigation of the magnetizability of a series of small molecules. The use of London atomic orbitals ensures gauge invariance and a fast basis set convergence. Good agreement is obtained with experimental magnetizabtities, both isotropic and anisotropic. The calculations sug