A configuration interaction study of the ground state molecular properties of NO2
- 1 December 1975
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 63 (11) , 4672-4677
- https://doi.org/10.1063/1.431252
Abstract
An ab initio SCF–CI wavefunction for the 2A1 ground state of NO2 has been calculated using a ’’double zeta plus polarization’’ quality basis set. The CI energy, −204.374346 a.u., is the lowest which has been reported for this molecule. The CI wavefunction is discussed and Mulliken population analyses are presented. Several one‐electron properties, including the magnetic hyperfine splitting parameters, are reported for both the SCF and CI wavefunction.Keywords
This publication has 22 references indexed in Scilit:
- The electronic structure of nitrogen dioxide. I. Multiconfiguration self-consistent-field calculation of the low-lying electronic statesThe Journal of Chemical Physics, 1975
- Theoretical investigations of the low-lying doublet states of NO2The Journal of Chemical Physics, 1973
- Electronic Structure and Electronic Spectrum of Nitrogen Dioxide. II. Configuration Interaction and Oscillator StrengthsThe Journal of Chemical Physics, 1971
- Calculations of the Ground and Excited State Energies of NO2The Journal of Chemical Physics, 1971
- Self-consistent-field wave functions, energies, multipole moments, diamagnetic susceptibility and shielding tensors, and electric field gradient tensors for nitrogen dioxide and ozoneMolecular Physics, 1971
- Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row AtomsThe Journal of Chemical Physics, 1970
- Comparison of cartesian and lobe function Gaussian basis setsTheoretical Chemistry Accounts, 1970
- SCF Determination of the Ground and Excited States of NO2The Journal of Chemical Physics, 1968
- Electronic Structure and Electronic Spectrum of Nitrogen Dioxide: Study by the Nonempirical Self-Consistent Field MethodThe Journal of Chemical Physics, 1968
- Gaussian-Type Functions for Polyatomic Systems. IThe Journal of Chemical Physics, 1965