Characterization of Ground-State Wavefunctions by Measured Electronic Properties. I. 119Sn Mössbauer Isomer Shifts

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Abstract
A particular type of LCAO MO wavefunction is applied to the problem of correlating experimental 119Sn Mössbauer isomer shifts with calculated electron densities at the nucleus. The results are found to be sensitive to the choice of basis functions, molecular geometry, and method of setting basis orbital exponents. Because of this sensitivity, only a rough correlation of the isomer‐shft data is obtained when conventional methods of setting orbital exponents are used. A set of wavefunction parameters which result in good correlation of the 119Sn data is found and, for each molecule, a quantitative measure of the sensitivity of the calculated electron densities to each parameter is obtained.