Structure dependent regularities of zero-point plus heat content energies in organic molecules

Abstract

A representative collection of heat content plus zero-point energies deduced in the harmonic oscillator approximation suggests a number of simple additivity rules which allow ZPE + (H T − H 0 ) to be related to structural features. Accurate evaluations are obtained for alkanes, alkenes, alkynes, cycloalkanes, chloroalkanes, and amines, as well as for large and small cycloalkanes in which CH 2 is replaced by O.