Data/hora: 03/06/2024 05:05:36

Provedor de dados: | 17
País: | United Kingdom
Título: | A G4/W1BD theoretical study into the gas phase enthalpies of formation for potential high energy materials
Autores: | Sierra Rayne; Kaya Forest.
Data: | 2011-09-25
Ano: | 2011
Palavras-chave: | Chemistry.
Resumo: | Enthalpies of formation (&amp;#x394;~f~H~(g)~) at 298.15 K and 0 K were calculated for various potential high energy materials (HEMs) using the high-level Gaussian-4 (G4) and W1BD methods with the atomization approach. Where prior high level estimates are available in the literature, the G4 and W1BD &amp;#x394;~f~H~(g)~ are in good agreement. The results presented herein represent the highest level calculations performed to date on this suite of HEMs. These G4/W1BD enthalpies of formation should provide utility among the research community as a benchmark set of values against which to assess future experimental and/or theoretical data.
Tipo: | Manuscript

Identificador:

http://precedings.nature.com/documents/6461/version/1

oai:nature.com:10.1038/npre.2011.6461.1

http://dx.doi.org/10.1038/npre.2011.6461.1

Fonte: | Nature Precedings
Fonte: | Creative Commons Attribution 3.0 License