The theoretical procedure based on the coupled cluster method and the first-order correlation orbital for studying dipole-bound states of polyatomic molecules is presented. The calculation of the lowest dipole-bound state for the nitromethane molecule indicates that the molecular dipole of this molecule, which is experimentally known to be 3.46 D, can attract an extra electron with the energy of 0.000 127 hartree and form a bound state. This state should be considered as a short-living intermediate leading to the formation of a stable valence-bound anion.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry