NMR Chemical Shift for 4dn Systems (￥°). Evaluation of the Required Hyperfine Integrals

摘要

The hyperfine integrals for 4d orbitals have been evaluated adopting a general method which is applicable to a general vector, R, pointing arbitrary direction in space. The operator and the spherical harmonic part of 4d orbitals are expressed in terms of R and rN and the exponential part, r2exp(-2モr), of 4d orbitals is also translated as a function of R and rN and then integration is performed. The radial integrals for 4d orbitals are tabulated in analytical forms. The hyperfine integrals for 4d orbitals are also represented in analytical forms, using the specific formulas of radial series which we found.