%0 Journal Article %1 publ8736113 %A Mänz, Ullrich %A Zilch, André %A Rosmus, Pavel %A Werner, Hans Joachim %D 1986 %J J. Chem. Phys. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 9 %P 5037–5044 %R 10.1063/1.450653 %T MCSCF-CI calculations of infrared transition probabilities in the CH₂ and NH₂ ions %U http://dx.doi.org/10.1063/1.450653 %V 84 %X Potential energy, electric dipole, and electronic transition moment functions have been calculated for several bound electronic states of CH₂ and NH - from accurate electronic wave functions. Spectroscopic constants for the X 2 Π state of NH - have been compared with the data recently obtained by laser induced autodetachment spectroscopy. Spectroscopic constants of the A 2 Σ + state of NH - and radiative X 2 Π-A 2 Σ + transition probabilities are presented. Spectroscopic constants and infrared transition probabilities for the X 3 Σ - and the a¹Δ states of CH₂ have been calculated. The radiative lifetime of v=1 in CH₂ (X 3 Σ - ) is found to be in a very good agreement with a recent experimental value. The transition probabilities are for both ions much larger than those of their neutral counterparts, and increase in the series OH - , NH - , CH₂ . © 1986 American Institute of Physics.

@article{publ8736113, abstract = {Potential energy, electric dipole, and electronic transition moment functions have been calculated for several bound electronic states of CH₂ and NH - from accurate electronic wave functions. Spectroscopic constants for the X 2 Π state of NH - have been compared with the data recently obtained by laser induced autodetachment spectroscopy. Spectroscopic constants of the A 2 Σ + state of NH - and radiative X 2 Π-A 2 Σ + transition probabilities are presented. Spectroscopic constants and infrared transition probabilities for the X 3 Σ - and the a¹Δ states of CH₂ have been calculated. The radiative lifetime of v=1 in CH₂ (X 3 Σ - ) is found to be in a very good agreement with a recent experimental value. The transition probabilities are for both ions much larger than those of their neutral counterparts, and increase in the series OH - , NH - , CH₂ . {\textcopyright} 1986 American Institute of Physics.}, added-at = {2019-03-01T15:49:35.000+0100}, author = {M{\"{a}}nz, Ullrich and Zilch, Andr{\'{e}} and Rosmus, Pavel and Werner, Hans Joachim}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2e59e18ea924a152ae0c3735c54ae5727/theochem}, doi = {10.1063/1.450653}, interhash = {9af98dd5d12bfb35c5cd1137f8f09a5f}, intrahash = {e59e18ea924a152ae0c3735c54ae5727}, issn = {00219606}, journal = {J. Chem. Phys.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = 9, pages = {5037–5044}, timestamp = {2019-03-01T14:49:35.000+0100}, title = {{MCSCF-CI calculations of infrared transition probabilities in the CH₂ and NH₂ ions}}, url = {http://dx.doi.org/10.1063/1.450653}, volume = 84, year = 1986 }