For Libraries For Publication Open Access Downloads About Us Contact Us
Paper Titles
Preparation of Alcohol-Soluble Polyvinyl Butyral
p.1831
Study on the Photocatalytic Properties with Different Ratio Films of ZnO:Fe2O3
p.1836
Synthesis, Crystal Structure and Photoluminescent Properties of a New Uranium-Containing Silicotungstate
p.1840
Oxidation Kinetics of Magnesium Sulfite in Presence of Synthesized Solid Catalyst
p.1844
Density Functional Theory Study of Intermolecular Interaction between RDX and H2O
p.1848
Study on Gasoline Combustion Dust with ASE and HPLC
p.1852
Kinetics of Mesophase Sphere Formation of Toluene Soluble Fraction
p.1855
Determination of Inductive Ignition Period and Activation Energy of Food Dust
p.1860
Characterization of TiO2/ACF Preparation in Caprolactam Tetrabutyl Ammonium Bromide Ionic Liquid
p.1864

Density Functional Theory Study of Intermolecular Interaction between RDX and H2O

Article Preview

Abstract:

The density functional method of wB97xD in combination of 6-31+G** basis set was applied to the study of the heterodimers between hexahydro-1,3,5-trinitro-1,3,5-triazine and water. Three stable dimers were located. The binding energies have been corrected for the zero-point vibrational and basis set superposition errors. The largest corrected binding energy is 26.21 kJ/mol. Natural bond orbital analyses and frequency calculations were performed on each optimized structure. The thermodynamic properties of enthalpies, entropies and Gibbs free energies in the dimerization process were presented.

You might also be interested in these eBooks
Advanced Engineering Materials III View Preview

Info:

Periodical:

Advanced Materials Research (Volumes 750-752)

Pages:

1848-1851

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.750-752.1848

Citation:

Cite this paper

Online since:

August 2013

Authors:

Xiu Lin Zeng, Xue Hai Ju

Keywords:

Binding Energy, Density Functional Theory (DFT), Hexogen (RDX), High Energetic Materials, Intermolecular Interaction, Water

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2013 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

References

[1] R.H. Wang, Y. Guo, R. Sa and J.M. Shreeve JM: Chem-Eur. J. 16 (2010), p.8522.

Google Scholar

[2] R.P. Singh and J.M. Shreeve: Chem-Eur. J. 17 (2011), p.11876.

Google Scholar

[3] D. Chakraborty, R.P. Muller, S. Dasgupta and W.A. Goddard: J. Phys. Chem. A 104 (2000), p.2261.

Google Scholar

[4] S. Boyd, J.S. Murray and P. Politzer: J. Chem. Phys. 131 (2009), p.204903.

Google Scholar

[5] N. Umezawa, R.K. Kalia, A. Nakano, P. Vashista and F. Shimojo: J. Chem. Phys. 126 (2007), p.234.

Google Scholar

[6] D.I.A. Millar, I.D.H. Oswald, D.J. Francis, W.G. Marshall, C.R. Pulham and A.S. Cumming: Chem. Commun. (2009) 562.

Google Scholar

[7] J. -D. Chai and M. Head-Gordon: J. Chem. Phys. 128 (2008), p.084106.

Google Scholar

[8] H.B. Schlegel: J. Comput. Chem. 3 (1982), p.214.

Google Scholar

[9] S.F. Boys and F. Bernardi: Mol. Phys. 19 (1970), p.553.

Google Scholar

[10] M.J. Frisch, G.W. Trucks and H. B. Schlegel, et al: Gaussian 09, Revision A. 02. Gaussian, Inc., Wallingford CT, (2009).

Google Scholar

[11] B.E. Rocher-Casterline, L.C. Ch´ng, A.K. Mollner and H Heisler: J. Chem. Phys. 134 (2011), p.211101.

Google Scholar

[12] H.M. Xiao and X.H. Ju: Intermolecular Interactions in High Energetic Materials (Science Press, Beijing 2004).

Google Scholar

[13] A.E. Reed, L.A. Curtiss and F. Weinhold: Chem. Rev. 88 (1988), p.899.

Google Scholar

© 2025 Trans Tech Publications Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies. For open access content, terms of the Creative Commons licensing CC-BY are applied.
Scientific.Net is a registered trademark of Trans Tech Publications Ltd.