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Ab initio coupled Hartree-Fock calculation of the phosphorus-31 NMR shielding constants in phosphorus molecules (P4 and P2) and phosphorous nitride (PN)

โœ Scribed by Lazzeretti, Paolo.; Tossell, J. A.

Book ID
119966808
Publisher
American Chemical Society
Year
1987
Tongue
English
Weight
665 KB
Volume
91
Category
Article
ISSN
0022-3654

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Ab initio coupled Hartree-Fock calculation of the 29Si NMR shielding constants in SiH4, Si2H6, Si2H4 and H2SiO
โœ J.A. Tossell; Paolo Lazzeretti ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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