%0 Journal Article %1 publ8707123 %A Botschwina, P. %A Zilch, A. %A Werner, H. J. %A Rosmus, P. %A Reinsch, E. A. %D 1986 %J J. Chem. Phys. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 9 %P 5107–5116 %R 10.1063/1.451703 %T Ab initio calculation of potential energy surfaces and spectroscopic properties of H₂S and H₃S⁺ %U http://dx.doi.org/10.1063/1.451703 %V 85 %X Potential energy surfaces and spectroscopic properties were calculated for H₂ S and H 3 S + from highly correlated SCEP-CEPA wave functions. The equilibrium geometry of H 3 S + is predicted to be r e =1.350 \AA and θ e =32.2°. The vibrational frequencies of H 3 32 S + (in cm -1 ) were calculated to be 2529 (ν 1 ), 1050 (ν 2 ), 2527 (ν 3 ), and 1208 (ν 4 ) which are all in close agreement with experimental values obtained for solid H 3 S + SbF 6 - . The computed proton affinity for H₂ S of PA 298 =716.7 kJ mol -1 is in very good agreement with experiment. © 1986 American Institute of Physics.

@article{publ8707123, abstract = {Potential energy surfaces and spectroscopic properties were calculated for H₂ S and H 3 S + from highly correlated SCEP-CEPA wave functions. The equilibrium geometry of H 3 S + is predicted to be r e =1.350 {\AA} and θ e =32.2°. The vibrational frequencies of H 3 32 S + (in cm -1 ) were calculated to be 2529 (ν 1 ), 1050 (ν 2 ), 2527 (ν 3 ), and 1208 (ν 4 ) which are all in close agreement with experimental values obtained for solid H 3 S + SbF 6 - . The computed proton affinity for H₂ S of PA 298 =716.7 kJ mol -1 is in very good agreement with experiment. {\textcopyright} 1986 American Institute of Physics.}, added-at = {2019-03-01T15:49:36.000+0100}, author = {Botschwina, P. and Zilch, A. and Werner, H. J. and Rosmus, P. and Reinsch, E. A.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2606329f8489641d766d7093604aff6ce/theochem}, doi = {10.1063/1.451703}, interhash = {e68d4848627b0ff6ab86a4c5a5d0b90e}, intrahash = {606329f8489641d766d7093604aff6ce}, issn = {00219606}, journal = {J. Chem. Phys.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = 9, pages = {5107–5116}, timestamp = {2019-03-01T14:49:36.000+0100}, title = {{Ab initio calculation of potential energy surfaces and spectroscopic properties of H₂S and H₃S⁺}}, url = {http://dx.doi.org/10.1063/1.451703}, volume = 85, year = 1986 }