A b i n i t i o potential energy curves for the low-lying electronic states of N22+
- 15 April 1980
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 72 (8) , 4463-4470
- https://doi.org/10.1063/1.439687
Abstract
Potential energy curves have been calculated for N2(X 1Σg+), N2+(X 2Σg+), and for the low‐lying 3Σg−, 1Σg+, 3Πu, 1Πu and 3Πg states of N22+ using SCF techniques. Two different Gaussian basis sets were employed and N22+ curves were determined over a range of internuclear distance from 1.80 to 4.00 bohr. These curves were then used to calculate equilibrium internuclear distances, harmonic and anharmonic vibrational constants, and ionization potentials for the various N22+ states.Keywords
This publication has 20 references indexed in Scilit:
- The gerade-ungerade splitting of N2+ potentials: effects on the resonant charge transfer cross sections of nitrogen atomsChemical Physics, 1977
- Theoretical study of the N+2 molecular ionChemical Physics, 1976
- Hartree-Fock-Roothaan wavefunctions for diatomic moleculesAtomic Data and Nuclear Data Tables, 1974
- Applicability of SCF Theory to Some Open-Shell States of CO, N2, and O2The Journal of Chemical Physics, 1971
- Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular IonsThe Journal of Chemical Physics, 1966
- Electronic States of Molecules. I. Self-Consistent Field Calculations of the Ground, Ionized, and Excited States of N2 and O2The Journal of Chemical Physics, 1965
- Potential energy curves for doubly positive diatomic ionsJournal of Molecular Spectroscopy, 1962
- Self-Consistent Field Theory for Open Shells of Electronic SystemsReviews of Modern Physics, 1960
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951
- The Energy Levels of a Rotating VibratorPhysical Review B, 1932