Coupled-hartree-fock calculations of susceptibilities and magnetic shielding constants ii. The second row hydrides NaH, MgH2, AlH3, SiH4, PH3, H2S and HCl

R. Höller, H. Lischka

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Abstract

Coupled-Hartree-Fock calculations of susceptibilities and magnetic shielding constants have been performed for the second row hydrides shown in the title. Large gaussian basis sets have been used which give results near the Hartree—Fock limit. If we want to come close to gauge invariance at least one or two more d functions are necessary compared to the first tow hydrides. The influence of f functions has been tested for HC1. x and σcl were practically unaffected whereas a change of 1 p.p.m. was found for σH. Use of the closure relation for defining a best gauge origin reduces the size of the basis considerably.

Original languageEnglish
Pages (from-to)1041-1050
Number of pages10
JournalMolecular Physics
Volume41
Issue number5
DOIs
StatePublished - Dec 10 1980

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