Gas phase RDX decomposition pathways using coupled cluster theory-Reference-Cited by-同舟云学术

Gas phase RDX decomposition pathways using coupled cluster theory

Published:2016 Issue:37 Volume:18 Page:26069-26077
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Molt Robert W.¹²³⁴⁵,Watson Thomas⁶⁷⁸⁴,Bazanté Alexandre P.⁶⁷⁸⁴,Bartlett Rodney J.⁶⁷⁸⁴,Richards Nigel G. J.⁵⁹¹⁰¹¹

Affiliation:

1. Department of Chemistry and Chemical Biology

2. Indiana University-Purdue University Indianapolis

3. Indianapolis

4. USA

5. School of Chemistry

6. Quantum Theory Project

7. University of Florida

8. Gainesville

9. Cardiff University

10. Cardiff

11. UK

Abstract

Electronic and free energy barriers for a series of gas-phase RDX decomposition mechanisms have been obtain using coupled cluster singles, doubles, and perturbative triples with complete basis set (CCSD(T)/CBS) electronic energies for MBPT(2)/cc-pVTZ structures.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP05121A

Reference88 articles.

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3. RDX Geometries, Excited States, and Revised Energy Ordering of Conformers via MP2 and CCSD(T) Methodologies: Insights into Decomposition Mechanism

4. Ab Initio and Nonlocal Density Functional Study of 1,3,5-Trinitro-s-triazine (RDX) Conformers

5. .beta.-Polymorph of hexahydro-1,3,5-trinitro-s-triazine. A Fourier transform infrared spectroscopy study of an energetic material

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