Ab initio calculations of the vibration-rotation spectrum of HCS-
, , , und .
J. Chem. Phys. 88 (4): 2641–2651 (1988)

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.
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