Abstract
A b initio geometry optimizations are performed on the neutral and cation of H2S and (H2S)2. The neutral dimer is a weakly bound complex possessing only shallow minima in the potential energy surface, but the dimer cation has a deeper minimum where a proton has been transferred to give a complex of H3S+ and HS. Dimer binding energies, ionization energies, and appearance potentials are calculated. Intermonomer distances can be quite sensitive to basis set and correlation improvements on the HF/6-31G* level of theory. The potential energy surfaces, however, are flat enough so that the energetic consequences are not large. A simple procedure for estimating energy changes involving ionization is suggested; this method separates an adiabatic energy difference into a vertical ionization followed by a geometric relaxation.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
