Ground and excited states of the diatoms CN and AlO
- 15 August 1974
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 61 (4) , 1274-1279
- https://doi.org/10.1063/1.1682049
Abstract
Multiconfiguration self‐consistent field (MCSCF) wavefunctions are obtained for the ground and some low‐lying valence excited states of the same symmetry for the diatomic systems CN and AlO. The spectroscopic constants of these states as well as their dipole moments as a function of the internuclear separation are also calculated and compared with previous theoretical and experimental results.Keywords
This publication has 8 references indexed in Scilit:
- MC SCF calculations on the lowest triplet state of H2OChemical Physics Letters, 1973
- Multiconfiguration self-consistent field (MCSCF) theory for excited statesThe Journal of Chemical Physics, 1973
- Band strengths for electric dipole transitions from ab initio computation: Lio (X 2Π −X 2Π), (A 2Σ+−A 2Σ+), (X 2Π − A 2Σ+); AlO (X 2Σ+−X 2Σ+), (A 2Π −A 2Π), (X 2Σ+−A 2Π), (B 2Σ+−B 2Σ+), (X 2Σ+−B 2Σ+)The Journal of Chemical Physics, 1973
- Application of the equations-of-motion method to the excited states of N2, CO, and C2H4The Journal of Chemical Physics, 1973
- New Techniques for the Computation of Multiconfiguration Self-Consistent Field (MCSCF) WavefunctionsThe Journal of Chemical Physics, 1972
- Electronic Structures and Potential Energy Curves for the Low-Lying States of the CN RadicalThe Journal of Chemical Physics, 1971
- Higher Random-Phase Approximation as an Approximation to the Equations of MotionPhysical Review A, 1970
- Experimental determination of the dipole moments of the X(2Σ+) and B(2Σ+) states of the CN moleculeCanadian Journal of Physics, 1968