Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods

Manaa, M. Riad; Fried, Laurence E.; Kuo, I-Feng W.

doi:10.1016/j.cplett.2016.01.071

Title: Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods

Abstract

We report gas-phase enthalpies of formation for the set of energetic molecules NTO, DADE, LLM-105, TNT, RDX, TATB, HMX, and PETN using the G2, G3, G4, and ccCA-PS3 quantum composite methods. Calculations for HMX and PETN hitherto represent the largest molecules attempted with these methods. G3 and G4 calculations are typically close to one another, with a larger difference found between these methods and ccCA-PS3. Furthermore there is significant uncertainty in experimental values, the mean absolute deviation between the average experimental value and calculations are 12, 6, 7, and 3 kcal/mol for G2, G3, G4, and ccCA-PS3, respectively.

Authors:

Manaa, M. Riad ^[1]; Fried, Laurence E. ^[1]; Kuo, I-Feng W. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Publication Date:: 2016-02-01

Research Org.:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1245711

Alternate Identifier(s):: OSTI ID: 1356268

Report Number(s):: LLNL-JRNL-680299
Journal ID: ISSN 0009-2614

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Physics Letters

Additional Journal Information:: Journal Volume: 648; Journal Issue: C; Journal ID: ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats


                    Manaa, M. Riad, Fried, Laurence E., and Kuo, I-Feng W. Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods.  United States: N. p., 2016. 
Web.  doi:10.1016/j.cplett.2016.01.071.

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                    Manaa, M. Riad, Fried, Laurence E., & Kuo, I-Feng W. Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods.  United States.  https://doi.org/10.1016/j.cplett.2016.01.071

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                    Manaa, M. Riad, Fried, Laurence E., and Kuo, I-Feng W. Mon .  
"Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods".  United States.  https://doi.org/10.1016/j.cplett.2016.01.071.  https://www.osti.gov/servlets/purl/1245711.

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@article{osti_1245711,

  title        = {Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods},

  author       = {Manaa, M. Riad and Fried, Laurence E. and Kuo, I-Feng W.},

  abstractNote = {We report gas-phase enthalpies of formation for the set of energetic molecules NTO, DADE, LLM-105, TNT, RDX, TATB, HMX, and PETN using the G2, G3, G4, and ccCA-PS3 quantum composite methods. Calculations for HMX and PETN hitherto represent the largest molecules attempted with these methods. G3 and G4 calculations are typically close to one another, with a larger difference found between these methods and ccCA-PS3. Furthermore there is significant uncertainty in experimental values, the mean absolute deviation between the average experimental value and calculations are 12, 6, 7, and 3 kcal/mol for G2, G3, G4, and ccCA-PS3, respectively.},

  doi          = {10.1016/j.cplett.2016.01.071},

  journal      = {Chemical Physics Letters},

  number       = C,

  volume       = 648,

  place        = {United States},

  year         = {2016},

  month        = {2}

}

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https://doi.org/10.1016/j.cplett.2016.01.071

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journal, September 2018

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Journal of Physics D: Applied Physics, Vol. 51, Issue 43
DOI: 10.1088/1361-6463/aade62

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Title: Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods

Abstract

Citation Formats

Chemistry of Detonations. I. A Simple Method for Calculating Detonation Properties of C–H–N–O Explosives journal, January 1968

Dependence of specific impulse and combustion temperature of solid propellants on their elemental composition and heat content journal, July 2012

Prediction of heat of formation and related parameters of high energy materials journal, May 2006

Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations journal, January 2006

Predicting heats of formation of energetic materials using quantum mechanical calculations journal, August 1999

Nonlocal density functional calculation of gas phase heats of formation journal, May 1995

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation journal, January 1997

Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C 1 to C 4 . Part 1. Properties of Condensed Phases journal, January 1985

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds journal, June 1991

Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C 1 −C 16 Alkanes † journal, June 2000

Gaussian-3 (G3) theory for molecules containing first and second-row atoms journal, November 1998

Gaussian-4 theory journal, February 2007

The correlation consistent composite approach (cc CA ): An alternative to the Gaussian-n methods journal, March 2006

Towards the intrinsic error of the correlation consistent Composite Approach (ccCA) journal, April 2009

General atomic and molecular electronic structure system journal, November 1993

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations journal, September 2010

Highly energetic nitrogen species: Reliable energetics via the correlation consistent Composite Approach (ccCA) journal, February 2011

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies journal, September 2005

Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme journal, October 2015

Gaussian-4 theory using reduced order perturbation theory journal, September 2007

Estimated Gas-Phase Standard State Enthalpies of Formation for Organic Compounds Using the Gaussian-4 (G4) and W1BD Theoretical Methods journal, November 2010

Thermodynamic properties of several nitrotoluenes journal, September 1971

Vapor pressures and heats of sublimation of some high-melting organic explosives journal, January 1969

Enthalpies of formation and calculated detonation properties of some thermally stable explosives journal, January 1976

Thermochemische untersuchungen an nitraminen journal, July 1973

The heat and products of detonation in a calorimeter of CNO, HNO, CHNF, CHNO, CHNOF, and CHNOSi explosives journal, August 1974

Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate journal, May 2004

Detonation Calorimeter and Results Obtained with Pentaerythritol Tetranitrate (PETN) journal, July 1966

The enthalpies of formation of 1,2,4-triazol-5-one and 3-nitro-1,2,4-triazol-5-one journal, December 1991

Vapor pressure and heat of sublimation of three nitrotoluenes journal, July 1970

The vapour pressure of 2 : 4 : 6-trinitrotoluene journal, January 1950

Thermochemistry of N-nitro- and N -nitrosoamines of the alicyclic series journal, August 1974

Chemical kinetics analysis of two C5-perfluorinated ketone (C5 PFK) thermal decomposition products: C 4 F 7 O and C 3 F 4 O journal, September 2018

Chemistry of Detonations. I. A Simple Method for Calculating Detonation Properties of C–H–N–O Explosives
journal, January 1968

Dependence of specific impulse and combustion temperature of solid propellants on their elemental composition and heat content
journal, July 2012

Prediction of heat of formation and related parameters of high energy materials
journal, May 2006

Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations
journal, January 2006

Predicting heats of formation of energetic materials using quantum mechanical calculations
journal, August 1999

Nonlocal density functional calculation of gas phase heats of formation
journal, May 1995

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
journal, January 1997

Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C ₁ to C ₄ . Part 1. Properties of Condensed Phases
journal, January 1985

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds
journal, June 1991

Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C ₁ −C ₁₆ Alkanes ^†
journal, June 2000

Gaussian-3 (G3) theory for molecules containing first and second-row atoms
journal, November 1998

Gaussian-4 theory
journal, February 2007

The correlation consistent composite approach (cc CA ): An alternative to the Gaussian-n methods
journal, March 2006

Towards the intrinsic error of the correlation consistent Composite Approach (ccCA)
journal, April 2009

General atomic and molecular electronic structure system
journal, November 1993

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

Highly energetic nitrogen species: Reliable energetics via the correlation consistent Composite Approach (ccCA)
journal, February 2011

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
journal, September 2005

Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme
journal, October 2015

Gaussian-4 theory using reduced order perturbation theory
journal, September 2007

Estimated Gas-Phase Standard State Enthalpies of Formation for Organic Compounds Using the Gaussian-4 (G4) and W1BD Theoretical Methods
journal, November 2010

Thermodynamic properties of several nitrotoluenes
journal, September 1971

Vapor pressures and heats of sublimation of some high-melting organic explosives
journal, January 1969

Enthalpies of formation and calculated detonation properties of some thermally stable explosives
journal, January 1976

Thermochemische untersuchungen an nitraminen
journal, July 1973

The heat and products of detonation in a calorimeter of CNO, HNO, CHNF, CHNO, CHNOF, and CHNOSi explosives
journal, August 1974

Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
journal, May 2004

Detonation Calorimeter and Results Obtained with Pentaerythritol Tetranitrate (PETN)
journal, July 1966

The enthalpies of formation of 1,2,4-triazol-5-one and 3-nitro-1,2,4-triazol-5-one
journal, December 1991

Vapor pressure and heat of sublimation of three nitrotoluenes
journal, July 1970

The vapour pressure of 2 : 4 : 6-trinitrotoluene
journal, January 1950

Thermochemistry of N-nitro- and N -nitrosoamines of the alicyclic series
journal, August 1974

Chemical kinetics analysis of two C5-perfluorinated ketone (C5 PFK) thermal decomposition products: C ₄ F ₇ O and C ₃ F ₄ O
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