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Ab initio calculations of copper coordination polymers: H2dtoaCu and (HOC2H4)2dtoaCu (dtoa = dithiooxamide)

✍ Scribed by M. Fujishima; R. Ikeda; T. Kawamura; H. Kitagawa


Book ID
117539225
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
873 KB
Volume
135-136
Category
Article
ISSN
0379-6779

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Ab initio coupled Hartree-Fock perturbation theory (CHFPT) using large, flexible bases of gaugeless Gaussian orbitals is used to calculate the %i chemical shielding tensors, o,,, of SiH4, Si2H6, SiZH4 and Hr.Si0.'Si2H4 is deshielded with respect to SiH, by an average of 134 ppm and the range of prin