Ab initio interaction potential of methane and nitrogen
M Shadman, S Yeganegi, F Ziaie - Chemical Physics Letters, 2009 - Elsevier
A new global interaction potential for the CH4 and N2 complex has been derived at the MP2
level of theory and correlation consistent basis sets. The potential energy surface has been
computed on a large grid of molecular geometries. In the most stable conformation, the
nitrogen is below the methane pyramid base while the N–N bond axes and one of the
methane C–H bonds are coplanar. The complete basis set limit of the interaction energies
have been fitted to well-known analytical functions. Then the second virial coefficients were …
level of theory and correlation consistent basis sets. The potential energy surface has been
computed on a large grid of molecular geometries. In the most stable conformation, the
nitrogen is below the methane pyramid base while the N–N bond axes and one of the
methane C–H bonds are coplanar. The complete basis set limit of the interaction energies
have been fitted to well-known analytical functions. Then the second virial coefficients were …
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