Ab initio calculations of quadrupole interactions and their isotope effects
- 22 Downloads
Calculations are presented of nuclear quadrupole coupling constants in simple closed-shell molecules containing hydrogen, together with their muoniumsubstituted counterparts. Results are given for HCl and MuCl, N2H+ and N2Mu+, and NH 4 + and NH3MU+. The quadrupole isotope effect proves to be small, even for the ammonium ion, where isotopic substitution breaks the tetrahedral symmetry. The calculated quadrupole interactions serve to test the quality of the calculations, and also as a signature for these diamagnetic or closed-shell species: they may be compared with values measured by muon level crossing resonance, where known, or used to predict the fields for resonance, where not.
KeywordsHydrogen Ammonium Thin Film Isotope Effect Quadrupole Interaction
Unable to display preview. Download preview PDF.
- S.F.J. Cox, G.H. Eaton, J.E. Magraw and C.A. Scott, Chem. Phys. Letters160 (1989) 85.Google Scholar
- S.F.J. Cox, J.A.S. Smith and M.C.R. Symons,Proc μSR'90: Hyp. Int.,65 (1990) 993.Google Scholar
- J.H. Brewer, R.F. Kiefl, J.F. Carolan, P. Dosanjh, W.N. Hardy, S.R. Kreitzman, Q. Li, T.M. Riseman, P. Schleger, H. Zhou, E.J. Ansaldo, D.R. Noakes, L.P. Le, G.M. Luke, Y.J. Uemura, K. Hepburn-Wiley and C.E. Stronach,Proc μSR'90: Hyp. Int.63 (1990) 177.Google Scholar
- V. Storchak, G.D. Morris, K. Chow, W.N. Hardy, J.H. Brewer, S.R. Kreitzman, M. Senba, J.W. Schneider and P. Mendels, Chem. Phys. Letters200 (1992) 546.Google Scholar
- S.F.J. Cox, D. Buttar and J.A.S. Smith,Proc μSR'90: Hyp. Int.65 (1990) 987.Google Scholar
- S.F.J. Cox,Muon level crossing resonance of the R 3 NMu + ion, these proceedings.Google Scholar
- Gaussian 92, Revision A., M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Repogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart, and J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1992Google Scholar
- T.A. Claxton and S.F.J. Cox,Structures and isotope effects of the Fullerene hydrides, these proceedings.Google Scholar
- B.C. Webster and D. Buttar, J. Chem. Soc. Faraday Trans.,88 (1992) 1087.Google Scholar
- M. Lederer and V.S. Shirley,Table of Isotopes 7 th Ed. (Wiley Interscience, 1978).Google Scholar