Molecules in strong magnetic fields: Properties of atomic orbitals
Journal Article
·
· Phys. Rev. A; (United States)
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.
- Research Organization:
- Theoretische Chemie, Physikalisch-Chemisches Institut, Universitaet Heidelberg, D-6900 Heidelberg, Federal Republic of Germany
- OSTI ID:
- 5714602
- Journal Information:
- Phys. Rev. A; (United States), Vol. 37:3
- Country of Publication:
- United States
- Language:
- English
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