Send to

Choose Destination
See comment in PubMed Commons below
J Phys Chem A. 2008 Apr 3;112(13):2962-8. doi: 10.1021/jp710494n. Epub 2008 Feb 29.

Microsolvation of hydrogen sulfide: exploration of H2S.(H2O)n and SH-.H3O+.(H2O)n-1 (n = 5-7) cluster structures on ab initio potential energy surfaces by the scaled hypersphere search method.

Author information

  • 1Department of Chemistry, Graduate School of Science, Tohoku University, Aramaki, Aoba-ku, Sendai 980-8578, Japan.


The scaled hypersphere search method was applied to ab initio potential energy surfaces of the H2S.(H2O)n/SH-.H3O+.(H2O)n-1 system with n = 5-7. Local minima databases including 121, 326, and 553 structures for n = 5-7, respectively, were obtained based on calculations at the MP2/6-311++G(3df,2p)//B3LYP/6-31+G** level. In these small cluster sizes, the SH-.H3O+.(H2O)n-1 type is still unstable relative to the H2S.(H2O)n type, and the global minima for H2S.(H2O)n are very similar to those of pure water clusters of (H2O)n+1. Thermodynamic simulations based on the present databases showed a structure transition from the well-mixed (H2O)n+1-like global minimum at low temperatures to unmixed complexes between H2S and (H2O)n at high temperatures.

PubMed Commons home

PubMed Commons

How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Chemical Society
    Loading ...
    Support Center