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Electronic structure and molecular dynamics of breaking the RO–NO2 bond

J. Chem. Phys. 130, 244110 (2009); doi:10.1063/1.3155081

Published 26 June 2009

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Igor V. Schweigert and Brett I. Dunlap
Code 6189, Theoretical Chemistry Section, US Naval Research Laboratory, 4555 Overlook Avenue SW, Washington, DC 20375, USA
Decomposition of energetic molecules such as pentaerythritol tetranitrate is accompanied by extensive changes in their electronic configuration and thus is challenging for ab initio Born–Oppenheimer molecular dynamics simulations. The performance of single-determinant methods (in particular, density-functional theory) is validated on electronic structure and molecular dynamics simulations of RO–NO2 bond dissociation in a smaller nitric ester, ethyl nitrate. Accurate description of dissociating molecule requires using unrestricted, spin-symmetry-broken orbitals. However, the iterative self-consistent field procedure is prone to convergence failures in the bond-breaking region even if robust convergence algorithms are employed. As a result, molecular dynamics simulations of unimolecular decomposition need to be closely monitored and manually restarted to ensure seamless transition from the closed-shell to open-shell configuration. ©2009 American Institute of Physics
History: Received 3 February 2009; accepted 27 May 2009; published 26 June 2009
Permalink: http://link.aip.org/link/?JCPSA6/130/244110/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.30.Lp
    Decomposition chemical reactions (pyrolysis, dissociation, and fragmentation)
  • 82.20.Db
    Transition state theory and statistical theories of rate constants (chemical kinetics)
  • 82.20.Hf
    Product distribution in chemical kinetics
  • 71.20.Rv
    Electronic structure of polymers and organic compounds
  • YEAR: 2009

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0021-9606 (print)   1089-7690 (online)
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