Title

Hartree-Fock calculations of crystalline packing of small linear n-alkanes

Document Type

Article

Publication Date

1-1-1987

Abstract

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.

Publication Title

Solid State Communications

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