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Coupled Hartree-Fock calculation of the H-bond chemical shift in FHF−

✍ Scribed by Andrzej J. Sadlej

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
684 KB
Volume
30
Category
Article
ISSN
0009-2614

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Ab initio coupled Hartree-Fock calculation of the 29Si NMR shielding constants in SiH4, Si2H6, Si2H4 and H2SiO
✍ J.A. Tossell; Paolo Lazzeretti 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 431 KB

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