Theoretical study of magnetic susceptibilities of small molecules by SCF-LCAO-MO-MINDO/3 method
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Published:1980-04-15
Issue:8
Volume:58
Page:767-771
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ISSN:0008-4042
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Container-title:Canadian Journal of Chemistry
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language:en
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Short-container-title:Can. J. Chem.
Author:
Pandey Prabhat K. K.,Chandra P.
Abstract
Magnetic susceptibilities of small hydrocarbons and water are calculated by employing gauge-invariant atomic orbitals within MINDO/3 approximation. A comparison with available INDO calculations indicates that MINDO/3 gives reasonable values for diamagnetic contribution, but in general overestimates the paramagnetic contribution to magnetic susceptibility.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Cited by
1 articles.
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