Molecules in strong magnetic fields: Properties of atomic orbitals
- 1 February 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 37 (3) , 672-681
- https://doi.org/10.1103/physreva.37.672
Abstract
We establish a basis set of atomic orbitals suitable to describe molecular wave functions at arbitrary magnetic field strengths and for an arbitrary orientation of the molecule relative to the magnetic field. A simple calculation for the hydrogen atom demonstrates the superiority of such an orbital over common orbitals. All types of matrix elements of the Hamiltonian of a molecule in a strong magnetic field are evaluated within our basis set of atomic orbitals.Keywords
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