Electric Properties of Atoms and Molecules.
Information on molecular multipole moments and polarizabilities is necessary in studies of ion-molecular, electron-molecular processes, radical recombination, and transport properties. We can obtain precise estimates of molecular multipole moments and polarizabilities using high-level electronic structure calculations, extracting the information on electric properties without any accuracy loss using the finite-field technique.
- dipole moment
- polarizability
- quadrupole moment
Examples:
Calculations of electric properities of neodimium iodide molecules
