A procedure for the calculation of molecular properties in the full quantum mechanical treatment is presented. We formulate the non-Born-Oppenheimer density functional theory and propose its numerical scheme. We numerically calculate the energy, particle densities, interparticle distance, and (hyper)polarizability of the hydrogen molecule and its isotopes using this method and discuss isotope effects on the physical properties.
|Number of pages||11|
|Journal||International Journal of Quantum Chemistry|
|Publication status||Published - 1998 Dec 1|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry