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Determination of Highly Accurate Heats of FormationTwo approaches for directly computing a molecular heat of formation based on sophisticated ab initio electronic structure theory axe discussed and example calculations are presented for several molecules of interest in atmospheric chemistry including HNO and CICN. The accuracy of these approaches for a small subset of the molecules is demonstrated by comparison to very accurate experimental data. A third approach for evaluating accurate heats of formation consists of combining experimental and theoretical data. The potential for this method to provide reliable thermochemical data on many molecules using accurate experimental beats of formation for only a small number of species is demonstrated by giving accurate (Delta)H(sup 0, sub f) quantities for a host of fluorine, chlorine, and bromine oxide and nitrogen oxide compounds. Potential pitfalls in all three approaches are discussed.
Document ID
20020040976
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA United States)
Langhoff, Stephen R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1996
Subject Category
Atomic And Molecular Physics
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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