%0 Journal Article %1 publ9334385 %A Senekowitsch, J. %A Carter, S. %A Werner, H. J. %A Rosmus, P. %D 1988 %J J. Chem. Phys. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 4 %P 2641–2651 %R 10.1063/1.454044 %T Ab initio calculations of the vibration-rotation spectrum of HCS- %U http://dx.doi.org/10.1063/1.454044 %V 88 %X The three dimensional near equilibrium potential energy and dipole moment surfaces of the electronic ground state of HCS - have been calculated from correlated MCSCF-CI electronic wave functions. These data have been used in perturbation and variational calculations of the bound and electron detachment Enharmonic vibration-rotation levels. The electron affinity EA 0 is calculated to be 0.41 eV and the equilibrium geometry to be R CH = 1.111 \AA, R CS = 1.687 \AA, α = 106°. The fundamental vibrational band origins and integrated absorption band intensities are predicted to be 2648 cm -1 /1318 cm -2 atm -1 (CH stretch), 1140 cm -1 / 145 cm -2 atm -1 (bend), and 911 cm -1 /50 cm -2 atm -1 (CS stretch) in HCS - . The components of the dipole moment functions are given analytically. The dipole moment in the vibrational ground state of HCS - has been calculated to be 2.122 D. Radiative transition probabilities among low lying vibrational levels have also been evaluated. It is found that the radiative lifetimes vary in a mode-specific way. The theoretical photoelectron spectrum of HCS - and DCS - is reported. © 1988 American Institute of Physics.

@article{publ9334385, abstract = {The three dimensional near equilibrium potential energy and dipole moment surfaces of the electronic ground state of HCS - have been calculated from correlated MCSCF-CI electronic wave functions. These data have been used in perturbation and variational calculations of the bound and electron detachment Enharmonic vibration-rotation levels. The electron affinity EA 0 is calculated to be 0.41 eV and the equilibrium geometry to be R CH = 1.111 {\AA}, R CS = 1.687 {\AA}, α = 106°. The fundamental vibrational band origins and integrated absorption band intensities are predicted to be 2648 cm -1 /1318 cm -2 atm -1 (CH stretch), 1140 cm -1 / 145 cm -2 atm -1 (bend), and 911 cm -1 /50 cm -2 atm -1 (CS stretch) in HCS - . The components of the dipole moment functions are given analytically. The dipole moment in the vibrational ground state of HCS - has been calculated to be 2.122 D. Radiative transition probabilities among low lying vibrational levels have also been evaluated. It is found that the radiative lifetimes vary in a mode-specific way. The theoretical photoelectron spectrum of HCS - and DCS - is reported. {\textcopyright} 1988 American Institute of Physics.}, added-at = {2019-03-01T15:49:43.000+0100}, author = {Senekowitsch, J. and Carter, S. and Werner, H. J. and Rosmus, P.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2de03a27d649039a30a4463c00a100f76/theochem}, doi = {10.1063/1.454044}, interhash = {ea3858a6a9346805b9aa1e5b12606b05}, intrahash = {de03a27d649039a30a4463c00a100f76}, issn = {00219606}, journal = {J. Chem. Phys.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = 4, pages = {2641–2651}, timestamp = {2019-03-01T14:49:43.000+0100}, title = {{Ab initio calculations of the vibration-rotation spectrum of HCS-}}, url = {http://dx.doi.org/10.1063/1.454044}, volume = 88, year = 1988 }