Choice of atomic orbitals to evaluate sensitive properties of molecules: An example of NMR chemical shifts
Philip E. Hoggan,
Philip E. Hoggan
Department of Physics, Florida A&M University, Tallahassee, FL 32307, USA
Search for more papers by this authorPhilip E. Hoggan,
Philip E. Hoggan
Department of Physics, Florida A&M University, Tallahassee, FL 32307, USA
Search for more papers by this authorAbstract
Now ab initio or density functional theory (DFT) molecular property calculations over a Slater-type orbital basis are available in several software packages. In this work, the relative merits of various exponential-type orbitals (ETOs) are investigated for solving problems of interest to nuclear magnetic resonance (NMR), while showing how they are related mathematically. The preferred ETOs will be shown to be the hydrogenic orbitals and similar Coulomb Sturmians. Slater-type functions (STFs) will be compared with them, and suitable equivalent (seldom used) combinations given. The correct shielding of the nucleus, resulting from radial factors of hydrogenic orbitals, is finally shown to be essential in the evaluation of precise nuclear shielding tensors for NMR spectroscopy of molecules using ab initio or DFT methods. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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