%0 Journal Article %1 publ9345499 %A ONeil, S V %A Rosmus, P %A Norcross, D W %A Werner, H J %D 1986 %J J. Chem. Phys. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 12 %P 7232–7240 %R 10.1063/1.451360 %T Bound electronic states of HCl₂ %U http://dx.doi.org/10.1063/1.451360 %V 85 %X This paper reports ab initio Born-Oppenheimer calculations on the X¹ Σ state of HCl and on the 1 2 Σ, 2 2 Σ, and 2 Π states of HCl - for internuclear distances at which these states are electronically bound. The calculations employed square-integrable configuration interaction wave functions which included all single and double replacements from multiconfiguration reference functions. The MC-SCF reference configurations and the Gaussian atomic basis encompass the dominant effects which govern the electronic states studied. In the process of these calculations, we have calculated the static polarizability of Cl - and reproduced the known polarizabilities of H, Cl, and H - . The calculations on the X¹ Σ state of HCl yield a D e within 0.10 eV of the measured value, and ω e within 3 cm -1 of the measured value. For the molecular ion, we find the potential of the 1 2 Σ state of HCl - to be attractive and to undergo substantial charge transfer, and the potentials of the 2 Π and 2 2 Σ states to be repulsive even at large internuclear separations. ©1986 American Institute of Physics.

@article{publ9345499, abstract = {This paper reports ab initio Born-Oppenheimer calculations on the X¹ Σ state of HCl and on the 1 2 Σ, 2 2 Σ, and 2 Π states of HCl - for internuclear distances at which these states are electronically bound. The calculations employed square-integrable configuration interaction wave functions which included all single and double replacements from multiconfiguration reference functions. The MC-SCF reference configurations and the Gaussian atomic basis encompass the dominant effects which govern the electronic states studied. In the process of these calculations, we have calculated the static polarizability of Cl - and reproduced the known polarizabilities of H, Cl, and H - . The calculations on the X¹ Σ state of HCl yield a D e within 0.10 eV of the measured value, and ω e within 3 cm -1 of the measured value. For the molecular ion, we find the potential of the 1 2 Σ state of HCl - to be attractive and to undergo substantial charge transfer, and the potentials of the 2 Π and 2 2 Σ states to be repulsive even at large internuclear separations. {\textcopyright}1986 American Institute of Physics.}, added-at = {2019-03-01T15:49:43.000+0100}, author = {ONeil, S V and Rosmus, P and Norcross, D W and Werner, H J}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/277f08f556e7f63cace552fcc0e4e5e98/theochem}, doi = {10.1063/1.451360}, interhash = {70e8e9c95ce4e94692dc9ef1e47227fb}, intrahash = {77f08f556e7f63cace552fcc0e4e5e98}, issn = {00219606}, journal = {J. Chem. Phys.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = 12, pages = {7232–7240}, timestamp = {2019-03-01T14:49:43.000+0100}, title = {{Bound electronic states of HCl₂}}, url = {http://dx.doi.org/10.1063/1.451360}, volume = 85, year = 1986 }