Hartree-Fock calculations of crystalline packing of small linear n-alkanes
Document Type
Article
Publication Date
11-1987
Department
Department of Physics
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.
Publication Title
Solid State Communications
Recommended Citation
Wyble, D.,
Seel, M.,
&
Waber, J.
(1987).
Hartree-Fock calculations of crystalline packing of small linear n-alkanes.
Solid State Communications,
64(5), 827-829.
http://doi.org/10.1016/0038-1098(87)90710-1
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/5490