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Additivity of Bond Energies in the Light of the Maximum Overlap Approximation (MOA) and MIND0/3

Michael J. S. Dewar ; Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712, USA
Donald H . Lo ; Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712, USA
Zvonimir B. Maksić ; Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712, USA

Sažetak

Optimum parameters are determined for the use of the
maximum overlap approximation (MOA) to calculate heats of
atomization of a varied set of eleven hydrocarbons. The agreement
with experiment is generally good. The reasons for this success
are discussed in terms of an analysis by energy partitioning of
MIND0/3 calculations for the same hydrocarbons.

Ključne riječi

Hrčak ID:

196831

URI

https://hrcak.srce.hr/196831

Datum izdavanja:

20.7.1974.

Posjeta: 774 *