%0 Journal Article %1 publ8747009 %A Spielfiedel, A. %A Feautrier, N. %A Chabaud, G. %A Feautrier, N. %A Werner, H. J. %D 1993 %J Chem. Phys. Lett. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 1-2 %P 162–166 %R 10.1016/0009-2614(93)E1261-E %T The first dipole-allowed electronic transition 11Σ⁺u-X1Σ⁺gof CO₂ %U http://dx.doi.org/10.1016/0009-2614(93)E1261-E %V 216 %X The potential energy function of the 11Σ⁺uexcited state of CO₂, which lies around 11 eV above the electronic ground state, has been investigated by ab initio multiconfiguration self-consistent field calculations. It has been found that this state exhibits two minima on one-dimensional cuts of the potential energy function along the bending coordinate. One minimum at colinear geometry has a Rydberg character, whereas the other one located at a bending angle of about 140° has a valence character. Both minima are separated by a small barrier. This seems to be responsible for complicated splittings observed in the absorption spectrum of the first dipole-allowed electronic transition of CO₂. © 1993. %@ 0009-2614

@article{publ8747009, abstract = {The potential energy function of the 11Σ⁺uexcited state of CO₂, which lies around 11 eV above the electronic ground state, has been investigated by ab initio multiconfiguration self-consistent field calculations. It has been found that this state exhibits two minima on one-dimensional cuts of the potential energy function along the bending coordinate. One minimum at colinear geometry has a Rydberg character, whereas the other one located at a bending angle of about 140° has a valence character. Both minima are separated by a small barrier. This seems to be responsible for complicated splittings observed in the absorption spectrum of the first dipole-allowed electronic transition of CO₂. {\textcopyright} 1993.}, added-at = {2019-03-01T15:49:33.000+0100}, author = {Spielfiedel, A. and Feautrier, N. and Chabaud, G. and Feautrier, N. and Werner, H. J.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2a7b9afa4ba6fd5c853a43ba9ae513095/theochem}, doi = {10.1016/0009-2614(93)E1261-E}, interhash = {cf02c6911fc94b69e83c5eaea520e361}, intrahash = {a7b9afa4ba6fd5c853a43ba9ae513095}, isbn = {0009-2614}, issn = {00092614}, journal = {Chem. Phys. Lett.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = {1-2}, pages = {162–166}, timestamp = {2019-03-01T14:49:33.000+0100}, title = {{The first dipole-allowed electronic transition 11Σ⁺u-X1Σ⁺gof CO₂}}, url = {http://dx.doi.org/10.1016/0009-2614(93)E1261-E}, volume = 216, year = 1993 }