Ab initio calculations of the vertical electronic spectra of NO_{2}, NO^{ + }_{2}, and NO^{  }_{2}
Abstract
MCSCF/CI calculations of the vertical electronic spectra of NO_{2}, NO^{+}_{2}, and NO^{}_{2} were carried out at the NO_{2} and NO^{}_{2} ground state experimental equilibrium conformations. These calculations extend previous calculations of the same type in that polarization functions are included in the basis set and various limitations on the number of open shells and on the number of configurations in the MCSCF and CI calculations are removed. Calculations were also carried out on NO^{}_{2} with a basis set augmented by diffuse s and p functions.
 Publication:

Journal of Chemical Physics
 Pub Date:
 April 1978
 DOI:
 10.1063/1.436247
 Bibcode:
 1978JChPh..68.3405B
 Keywords:

 Electronic Spectra;
 Molecular Ions;
 Nitrogen Dioxide;
 Self Consistent Fields;
 Vertical Distribution;
 Cations;
 Electron States;
 Ground State;
 Molecular Energy Levels;
 Polarization (Spin Alignment);
 Vibrational Spectra;
 Atomic and Molecular Physics;
 31.20.Tz;
 31.20.Ej