Nonbonded Potential Parameters Derived from Crystalline Hydrocarbons

摘要: The previously described least‐squares derivation of nonbonded potential parameters from crystalline aromatic hydrocarbons was extended to include nonaromatic hydrocarbons. Further evidence obtained that no specially large energy effects are present in the crystal structures with their π‐electron systems. A better separation into C···C, C···H, and H···H components when observational equations for were combined. potentials combined gave fits nonaromatics than aromatics. Evidence is presented favoring an H–C–H angle less 106° n‐pentane n‐hexane. parallel packing molecular chains n‐hexane nonparallel reproduced by a steepest descent minimization lattice using observed constants.