Hartree-Fock calculations of crystalline packing of small linear n-alkanes
Conformation energies for n-propane and n-butane complexes which model the unit cell and the packing of even and odd paraffin hydrocarbons along the crystal c-axis are determined. It is found that Huzinaga's MINI-1 basis is well suited for a first study of the weak interactions which determine the difference between even and odd n-alkanes, whereas the STO-3G basis fails. © 1987.
Solid State Communications
Hartree-Fock calculations of crystalline packing of small linear n-alkanes.
Solid State Communications,
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