Partitioning of atomization energy

摘要

The present work provides a technique for partitioning the atomization energy of a molecule into diatomic contributions. The method is largely based on the redistribution of the kinetic energy term in Mayer's energy partitioning and uses freeatom energies as a reference. The comparison of Mayer's original method, the alternative Ichikawa-Yoshida approach, and the new atomization energy partitioning (AEP) shows that the new approach has advantages in describing trends in diatomic energies in molecules with triple bonds, as well as for hydrogen bonds. The proposed AEP is a viable alternative to Mayer's energy partitioning method. (c) 2007 Wiley Periodicals, Inc.