The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes | Zendy

Tasi Gyula | Zendy; Izsák Róbert | Zendy; Matisz Gergely | Zendy; Császár Attila G. | Zendy; Kállay Mihály | Zendy; Ruscic Branko | Zendy; Stanton John F. | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes

Author(s) -

Tasi Gyula,

Izsák Róbert,

Matisz Gergely,

Császár Attila G.,

Kállay Mihály,

Ruscic Branko,

Stanton John F.

Publication year - 2006

Publication title -

chemphyschem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.016

H-Index - 140

eISSN - 1439-7641

pISSN - 1439-4235

DOI - 10.1002/cphc.200600224

Subject(s) - standard enthalpy change of formation , standard enthalpy of formation , systematic error , enthalpy , thermodynamics , chemistry , carbon fibers , error analysis , physics , mathematics , statistics , algorithm , composite number

Update required! The differences between dependable computed and experimental enthalpies of formation of larger hydrocarbons, growing systematically with size, are traced to an about 0.5 kJ mol −1 error in the canonical best estimate of the enthalpy of formation of atomic carbon (see figure). The results obtained in this study call for an update of Δ f ${{{\rm H}_0^{\rm{{\rm o}}} }}$ (C gas ).

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research