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Probing Properties of Boron α-Tubes by Ab Initio Calculations

✍ Scribed by Singh, Abhishek K.; Sadrzadeh, Arta; Yakobson, Boris I.

Book ID
118022996
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
233 KB
Volume
8
Category
Article
ISSN
1530-6984

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A direct method for the ab initio calculation of the magnetic susceptibility and chemical shielding tensors based on the individual gauge for localized molecular orbitals (IGLO) formalism is introduced. "Direct" in this context means we avoid storing the two-electron repulsion integrals in favor of