Some Potential Energy Surfaces

  1. H5+ Potential Energy Surface (Click here to download the PES compiled on x86_64 machine using IFORT 11.1)
    References:
    1. Ab initio global potential-energy surface for H5+→ H3+ + H2
      Zhen Xie, B.J. Braams, and J.M. Bowman
      J. Chem. Phys., 122:224307, 2005. [bib] [DOI]
    2. Vibrational ground state properties of H5+ and its isotopomers from diffusion monte carlo calculations
      P.H. Acioli, Zhen Xie, B.J. Braams, and J.M. Bowman
      J. Chem. Phys., 128:104318, 2008. [bib] [DOI]

  2. CH5 Potential Energy Surface (Click here to download the PES (ZBB3) compiled on x86_64 machine using IFORT 11.1)
    References:
    1. An ab initio potential surface describing abstraction and exchange for H+CH4
      X. Zhang, B. Braams, and J. M. Bowman
      J. Chem. Phys. 124:021104,2006. [DOI]
    2. Quasiclassical trajectory study of the reaction H+CH4(&nu3=0,1)→ CH3+H2 using a new ab initio potential energy surface
      Zhen Xie, J.M. Bowman, and X.B. Zhang
      J. Chem. Phys., 125:133120, 2006. [bib] [DOI]
    3. Quasiclassical trajectory study of the reaction of fast h atoms with C-H stretch excited CHD3
      Zhen Xie and J.M. Bowman
      Chem. Phys. Lett., 429:355-359, 2006. [bib] [DOI]

Note that these libraries are compiled using ifort 11.1 as shown below. Make sure you have the updated ifort compiler before trying to link the library. 
Intel(R) Fortran Intel(R) 64 Compiler Professional for applications
running on Intel(R) 64, Version 11.1 Build 20090630 Package ID: l_cprof_p_11.1.046
Zhen Xie
Argonne National Laboratory
[email protected]