The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark

The decomposition mechanism of ammonium nitrate in the gas phase was investigated and fully characterized by means of CBS-QB3 calculations. Five reaction channels were identified, leading to the formation of products (N2, H2O, O2, OH, HNO, NO3) found in the experimental works. The identified mechani...

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Published inPhysical chemistry chemical physics : PCCP Vol. 15; no. 26; pp. 10849 - 10858
Main Authors CAGNINA, Stefania, ROTUREAU, Patricia, FAYET, Guillaume, ADAMO, Carlo
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 01.01.2013
Subjects
Ammonium nitrates
Benchmarking
Channels
Chemistry
Decomposition
Decomposition reactions
Deviation
Engineering Sciences
Exact sciences and technology
Exchange
Gas phases
General and physical chemistry
Correlation
Thermochemistry
Support
Theory
Reference
Theoretical study
Decomposition
Mechanism
Density functional
Density functional method
Ammonium nitrate
Calculation
Kinetics
Gas phase
Structure
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Abstract The decomposition mechanism of ammonium nitrate in the gas phase was investigated and fully characterized by means of CBS-QB3 calculations. Five reaction channels were identified, leading to the formation of products (N2, H2O, O2, OH, HNO, NO3) found in the experimental works. The identified mechanism well underlines the origin of the chemical hazard of ammonium nitrate which is related to the exothermicity of the lowest decomposition channels. Furthermore, the high barrier to overcome in the rate determining step well explained the fact that the reaction is not usually spontaneous and requires a significant external stimulus for its onset. An accurate DFT benchmark study was then conducted to determine the most suitable exchange-correlation functional to accurately describe the reaction profile both in terms of structures and thermochemistry. This evaluation supports the use of the M06-2X functional as the best option for the study of ammonium nitrate decomposition and related reactions. Indeed, this level of theory provided the lowest deviations with respect to CBS-QB3 reference values, outperforming functionals especially developed for reaction kinetics.
AbstractList The decomposition mechanism of ammonium nitrate in the gas phase was investigated and fully characterized by means of CBS-QB3 calculations. Five reaction channels were identified, leading to the formation of products (N2, H2O, O2, OH, HNO, NO3) found in the experimental works. The identified mechanism well underlines the origin of the chemical hazard of ammonium nitrate which is related to the exothermicity of the lowest decomposition channels. Furthermore, the high barrier to overcome in the rate determining step well explained the fact that the reaction is not usually spontaneous and requires a significant external stimulus for its onset. An accurate DFT benchmark study was then conducted to determine the most suitable exchange-correlation functional to accurately describe the reaction profile both in terms of structures and thermochemistry. This evaluation supports the use of the M06-2X functional as the best option for the study of ammonium nitrate decomposition and related reactions. Indeed, this level of theory provided the lowest deviations with respect to CBS-QB3 reference values, outperforming functionals especially developed for reaction kinetics.
The decomposition mechanism of ammonium nitrate in the gas phase was investigated and fully characterized by means of CBS-QB3 calculations. Five reaction channels were identified, leading to the formation of products (N sub(2), H sub(2)O, O sub(2), OH, HNO, NO sub(3)) found in the experimental works. The identified mechanism well underlines the origin of the chemical hazard of ammonium nitrate which is related to the exothermicity of the lowest decomposition channels. Furthermore, the high barrier to overcome in the rate determining step well explained the fact that the reaction is not usually spontaneous and requires a significant external stimulus for its onset. An accurate DFT benchmark study was then conducted to determine the most suitable exchange-correlation functional to accurately describe the reaction profile both in terms of structures and thermochemistry. This evaluation supports the use of the M06-2X functional as the best option for the study of ammonium nitrate decomposition and related reactions. Indeed, this level of theory provided the lowest deviations with respect to CBS-QB3 reference values, outperforming functionals especially developed for reaction kinetics.
Author CAGNINA, Stefania
ROTUREAU, Patricia
ADAMO, Carlo
FAYET, Guillaume
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  givenname: Patricia
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  givenname: Guillaume
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  givenname: Carlo
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Cites_doi 10.1016/S0009-2614(89)87395-6
10.1021/jp111327m
10.1021/j100803a004
10.1021/jp800043x
10.1063/1.481224
10.1063/1.3604569
10.1007/s00214-007-0310-x
10.1021/jp202733d
10.1016/S0040-6031(01)00775-4
10.1021/ja01202a507
10.1016/j.jhazmat.2004.02.039
10.1103/PhysRevB.37.785
10.1063/1.477924
10.1063/1.2370993
10.1063/1.2409292
10.1002/prep.200500017
10.1016/j.jhazmat.2005.07.028
10.1016/0009-2614(90)80029-D
10.1016/S0304-3894(03)00114-6
10.1063/1.2244560
10.1063/1.1489995
10.1021/ct800531s
10.1021/ct300194x
10.1063/1.464304
10.1039/c1cp21357a
10.1039/CT9222100698
10.1016/j.cplett.2004.06.011
10.1021/jp065569m
10.1063/1.456010
10.1063/1.473925
10.1063/1.1774975
10.1007/BF02699524
10.1016/j.jct.2010.01.012
10.1021/jp0564647
10.1063/1.472902
10.1016/S0009-2614(97)00651-9
10.1063/1.2940738
10.1063/1.2834918
10.1021/j100347a033
10.1080/00268977000101561
10.1021/jp900194d
10.1016/j.jhazmat.2005.03.028
10.1021/jp001041k
10.1063/1.475428
10.1021/jp905979w
10.1063/1.478522
10.1039/b704725h
10.1021/ja01040a011
10.1073/pnas.0308730100
10.1021/jp066479k
10.1021/jp072121s
10.1016/0009-2614(88)85250-3
10.1016/S0304-3894(96)01829-8
10.1080/00268970010023435
10.1021/jp9058005
10.1021/jp306788r
10.1103/PhysRevA.38.3098
10.1021/ja800712e
10.1021/jp067597a
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Issue 26
Keywords Correlation
Thermochemistry
Support
Theory
Reference
Theoretical study
Decomposition
Mechanism
Density functional
Density functional method
Ammonium nitrate
Calculation
Kinetics
Gas phase
Structure
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References Cohen (c3cp50368b-(cit61)/*[position()=1]) 2007; 111
Becke (c3cp50368b-(cit32)/*[position()=1]) 1988; 38
Zhang (c3cp50368b-(cit59)/*[position()=1]) 2009; 113
Montgomery, Jr. (c3cp50368b-(cit29)/*[position()=1]) 1999; 110
Kumarasiri (c3cp50368b-(cit27)/*[position()=1]) 2007; 111
Lee (c3cp50368b-(cit55)/*[position()=1]) 1989; 23
Tokmakov (c3cp50368b-(cit25)/*[position()=1]) 2006; 110
Dechy (c3cp50368b-(cit9)/*[position()=1]) 2004; 111
Fayet (c3cp50368b-(cit23)/*[position()=1]) 2008; 112
Zhang (c3cp50368b-(cit57)/*[position()=1]) 2008; 130
Janesko (c3cp50368b-(cit68)/*[position()=1]) 2008; 128
Boese (c3cp50368b-(cit41)/*[position()=1]) 2004; 121
Saunders (c3cp50368b-(cit5)/*[position()=1]) 1922; 121
Sinditskii (c3cp50368b-(cit21)/*[position()=1]) 2005; 4
Lee (c3cp50368b-(cit31)/*[position()=1]) 1988; 37
Chai (c3cp50368b-(cit46)/*[position()=1]) 2008; 128
Raghavachari (c3cp50368b-(cit51)/*[position()=1]) 1989; 157
Lurie (c3cp50368b-(cit18)/*[position()=1]) 2000; 35
Adamo (c3cp50368b-(cit38)/*[position()=1]) 1999; 108
Xu (c3cp50368b-(cit39)/*[position()=1]) 2004; 101
Rienstra-Kiracofe (c3cp50368b-(cit65)/*[position()=1]) 2000; 104
Turcotte (c3cp50368b-(cit16)/*[position()=1]) 2003; 101
Zhao (c3cp50368b-(cit35)/*[position()=1]) 2008; 120
Zhao (c3cp50368b-(cit36)/*[position()=1]) 2006; 110
Gonzalez (c3cp50368b-(cit54)/*[position()=1]) 1989; 90
Bremond (c3cp50368b-(cit47)/*[position()=1]) 2011; 135
Cohen (c3cp50368b-(cit40)/*[position()=1]) 2001; 99
Zhao (c3cp50368b-(cit37)/*[position()=1]) 2006; 125
Frish (c3cp50368b-(cit50)/*[position()=1]) 1990; 166
Becke (c3cp50368b-(cit33)/*[position()=1]) 1993; 98
Kummer (c3cp50368b-(cit6)/*[position()=1]) 1947; 69
Duh (c3cp50368b-(cit11)/*[position()=1]) 1997; 53
Adamo (c3cp50368b-(cit42)/*[position()=1]) 1998; 108
Perdew (c3cp50368b-(cit67)/*[position()=1]) 2009; 5
Chien (c3cp50368b-(cit3)/*[position()=1]) 2010; 42
Yanai (c3cp50368b-(cit45)/*[position()=1]) 2004; 393
Sun (c3cp50368b-(cit13)/*[position()=1]) 2005; 127
You (c3cp50368b-(cit66)/*[position()=1]) 2007; 111
Nguyen (c3cp50368b-(cit28)/*[position()=1]) 1997; 106
Brill (c3cp50368b-(cit62)/*[position()=1]) 1999; 3
Vydrov (c3cp50368b-(cit43)/*[position()=1]) 2006; 125
Park (c3cp50368b-(cit17)/*[position()=1]) 2009; 113
Boys (c3cp50368b-(cit52)/*[position()=1]) 1970; 19
Adamo (c3cp50368b-(cit34)/*[position()=1]) 1999; 110
Fire (c3cp50368b-(cit4)/*[position()=1]) 1995; 147
Brower (c3cp50368b-(cit20)/*[position()=1]) 1989; 93
Alavi (c3cp50368b-(cit26)/*[position()=1]) 2002; 117
Schwabe (c3cp50368b-(cit48)/*[position()=1]) 2007; 9
Feng (c3cp50368b-(cit64)/*[position()=1]) 2012; 116
Di Tommaso (c3cp50368b-(cit22)/*[position()=1]) 2011; 13
Keenan (c3cp50368b-(cit60)/*[position()=1]) 1969; 91
Marlair (c3cp50368b-(cit7)/*[position()=1]) 2005; 123
Oxley (c3cp50368b-(cit8)/*[position()=1]) 2002; 384
Rosser (c3cp50368b-(cit15)/*[position()=1]) 1963; 67
Li (c3cp50368b-(cit12)/*[position()=1]) 2005; 66
Simon (c3cp50368b-(cit53)/*[position()=1]) 1996; 105
Head-Gordon (c3cp50368b-(cit49)/*[position()=1]) 1988; 153
Adamo (c3cp50368b-(cit69)/*[position()=1]) 1997; 274
Tentscher (c3cp50368b-(cit63)/*[position()=1]) 2012; 8
Mangiatordi (c3cp50368b-(cit70)/*[position()=1]) 2011; 115
Montgomery, Jr. (c3cp50368b-(cit30)/*[position()=1]) 2000; 112
Keenan (c3cp50368b-(cit10)/*[position()=1]) 1969; 91
Fayet (c3cp50368b-(cit24)/*[position()=1]) 2009; 113
Sharia (c3cp50368b-(cit58)/*[position()=1]) 2011; 115
Vydrov (c3cp50368b-(cit44)/*[position()=1]) 2006; 125
References_xml – volume: 157
  start-page: 479
  year: 1989
  ident: c3cp50368b-(cit51)/*[position()=1]
  publication-title: Chem. Phys. Lett.
  doi: 10.1016/S0009-2614(89)87395-6
  contributor:
    fullname: Raghavachari
– volume: 115
  start-page: 2627
  year: 2011
  ident: c3cp50368b-(cit70)/*[position()=1]
  publication-title: J. Phys. Chem. A
  doi: 10.1021/jp111327m
  contributor:
    fullname: Mangiatordi
– volume: 67
  start-page: 1753
  year: 1963
  ident: c3cp50368b-(cit15)/*[position()=1]
  publication-title: J. Phys. Chem.
  doi: 10.1021/j100803a004
  contributor:
    fullname: Rosser
– volume: 112
  start-page: 4054
  year: 2008
  ident: c3cp50368b-(cit23)/*[position()=1]
  publication-title: J. Phys. Chem. A
  doi: 10.1021/jp800043x
  contributor:
    fullname: Fayet
– volume: 112
  start-page: 6532
  year: 2000
  ident: c3cp50368b-(cit30)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.481224
  contributor:
    fullname: Montgomery, Jr.
– volume: 135
  start-page: 024106
  year: 2011
  ident: c3cp50368b-(cit47)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.3604569
  contributor:
    fullname: Bremond
– volume: 120
  start-page: 215
  year: 2008
  ident: c3cp50368b-(cit35)/*[position()=1]
  publication-title: Theor. Chem. Acc.
  doi: 10.1007/s00214-007-0310-x
  contributor:
    fullname: Zhao
– volume: 115
  start-page: 12677
  year: 2011
  ident: c3cp50368b-(cit58)/*[position()=1]
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp202733d
  contributor:
    fullname: Sharia
– volume: 384
  start-page: 23
  year: 2002
  ident: c3cp50368b-(cit8)/*[position()=1]
  publication-title: Thermochim. Acta
  doi: 10.1016/S0040-6031(01)00775-4
  contributor:
    fullname: Oxley
– volume: 69
  start-page: 2559
  year: 1947
  ident: c3cp50368b-(cit6)/*[position()=1]
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja01202a507
  contributor:
    fullname: Kummer
– volume: 23
  start-page: 199
  year: 1989
  ident: c3cp50368b-(cit55)/*[position()=1]
  publication-title: Int. J. Quantum Chem.
  contributor:
    fullname: Lee
– volume: 111
  start-page: 131
  year: 2004
  ident: c3cp50368b-(cit9)/*[position()=1]
  publication-title: J. Hazard. Mater.
  doi: 10.1016/j.jhazmat.2004.02.039
  contributor:
    fullname: Dechy
– volume: 37
  start-page: 785
  year: 1988
  ident: c3cp50368b-(cit31)/*[position()=1]
  publication-title: Phys. Rev. B: Condens. Matter Mater. Phys.
  doi: 10.1103/PhysRevB.37.785
  contributor:
    fullname: Lee
– volume: 110
  start-page: 2822
  year: 1999
  ident: c3cp50368b-(cit29)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.477924
  contributor:
    fullname: Montgomery, Jr.
– volume: 125
  start-page: 194101
  year: 2006
  ident: c3cp50368b-(cit37)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.2370993
  contributor:
    fullname: Zhao
– volume: 125
  start-page: 234109
  year: 2006
  ident: c3cp50368b-(cit44)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.2409292
  contributor:
    fullname: Vydrov
– volume: 4
  start-page: 269
  year: 2005
  ident: c3cp50368b-(cit21)/*[position()=1]
  publication-title: Propellants, Explos., Pyrotech.
  doi: 10.1002/prep.200500017
  contributor:
    fullname: Sinditskii
– volume: 127
  start-page: 204
  year: 2005
  ident: c3cp50368b-(cit13)/*[position()=1]
  publication-title: J. Hazard. Mater.
  doi: 10.1016/j.jhazmat.2005.07.028
  contributor:
    fullname: Sun
– volume: 166
  start-page: 275
  year: 1990
  ident: c3cp50368b-(cit50)/*[position()=1]
  publication-title: Chem. Phys. Lett.
  doi: 10.1016/0009-2614(90)80029-D
  contributor:
    fullname: Frish
– volume: 101
  start-page: 1
  year: 2003
  ident: c3cp50368b-(cit16)/*[position()=1]
  publication-title: J. Hazard. Mater.
  doi: 10.1016/S0304-3894(03)00114-6
  contributor:
    fullname: Turcotte
– volume: 125
  start-page: 074106
  year: 2006
  ident: c3cp50368b-(cit43)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.2244560
  contributor:
    fullname: Vydrov
– volume: 3
  start-page: 2667
  year: 1999
  ident: c3cp50368b-(cit62)/*[position()=1]
  publication-title: Chem. Rev.
  contributor:
    fullname: Brill
– volume: 117
  start-page: 2599
  year: 2002
  ident: c3cp50368b-(cit26)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1489995
  contributor:
    fullname: Alavi
– volume: 5
  start-page: 902
  year: 2009
  ident: c3cp50368b-(cit67)/*[position()=1]
  publication-title: J. Chem. Theory Comput.
  doi: 10.1021/ct800531s
  contributor:
    fullname: Perdew
– volume: 8
  start-page: 2165
  year: 2012
  ident: c3cp50368b-(cit63)/*[position()=1]
  publication-title: J. Chem. Theory Comput.
  doi: 10.1021/ct300194x
  contributor:
    fullname: Tentscher
– volume: 98
  start-page: 1372
  year: 1993
  ident: c3cp50368b-(cit33)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.464304
  contributor:
    fullname: Becke
– volume: 13
  start-page: 14636
  year: 2011
  ident: c3cp50368b-(cit22)/*[position()=1]
  publication-title: Phys. Chem. Chem. Phys.
  doi: 10.1039/c1cp21357a
  contributor:
    fullname: Di Tommaso
– volume: 121
  start-page: 698
  year: 1922
  ident: c3cp50368b-(cit5)/*[position()=1]
  publication-title: J. Chem. Soc.
  doi: 10.1039/CT9222100698
  contributor:
    fullname: Saunders
– volume: 393
  start-page: 51
  year: 2004
  ident: c3cp50368b-(cit45)/*[position()=1]
  publication-title: Chem. Phys. Lett.
  doi: 10.1016/j.cplett.2004.06.011
  contributor:
    fullname: Yanai
– volume: 111
  start-page: 4653
  year: 2007
  ident: c3cp50368b-(cit27)/*[position()=1]
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp065569m
  contributor:
    fullname: Kumarasiri
– volume: 90
  start-page: 2154
  year: 1989
  ident: c3cp50368b-(cit54)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.456010
  contributor:
    fullname: Gonzalez
– volume: 106
  start-page: 8710
  year: 1997
  ident: c3cp50368b-(cit28)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.473925
  contributor:
    fullname: Nguyen
– volume: 121
  start-page: 3405
  year: 2004
  ident: c3cp50368b-(cit41)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1774975
  contributor:
    fullname: Boese
– volume: 35
  start-page: 607
  year: 2000
  ident: c3cp50368b-(cit18)/*[position()=1]
  publication-title: Combust., Explos. Shock Waves
  doi: 10.1007/BF02699524
  contributor:
    fullname: Lurie
– volume: 42
  start-page: 846
  year: 2010
  ident: c3cp50368b-(cit3)/*[position()=1]
  publication-title: J. Chem. Thermodyn.
  doi: 10.1016/j.jct.2010.01.012
  contributor:
    fullname: Chien
– volume: 66
  start-page: 431
  year: 2005
  ident: c3cp50368b-(cit12)/*[position()=1]
  publication-title: Sci. Technol. Energy Mater.
  contributor:
    fullname: Li
– volume: 110
  start-page: 2759
  year: 2006
  ident: c3cp50368b-(cit25)/*[position()=1]
  publication-title: J. Phys. Chem. A
  doi: 10.1021/jp0564647
  contributor:
    fullname: Tokmakov
– volume: 147
  start-page: 13
  year: 1995
  ident: c3cp50368b-(cit4)/*[position()=1]
  publication-title: Fire Eng.
  contributor:
    fullname: Fire
– volume: 105
  start-page: 11024
  year: 1996
  ident: c3cp50368b-(cit53)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.472902
  contributor:
    fullname: Simon
– volume: 274
  start-page: 242
  year: 1997
  ident: c3cp50368b-(cit69)/*[position()=1]
  publication-title: Chem. Phys. Lett.
  doi: 10.1016/S0009-2614(97)00651-9
  contributor:
    fullname: Adamo
– volume: 128
  start-page: 244112
  year: 2008
  ident: c3cp50368b-(cit68)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.2940738
  contributor:
    fullname: Janesko
– volume: 128
  start-page: 084106
  year: 2008
  ident: c3cp50368b-(cit46)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.2834918
  contributor:
    fullname: Chai
– volume: 93
  start-page: 4029
  year: 1989
  ident: c3cp50368b-(cit20)/*[position()=1]
  publication-title: J. Phys. Chem.
  doi: 10.1021/j100347a033
  contributor:
    fullname: Brower
– volume: 19
  start-page: 553
  year: 1970
  ident: c3cp50368b-(cit52)/*[position()=1]
  publication-title: Mol. Phys.
  doi: 10.1080/00268977000101561
  contributor:
    fullname: Boys
– volume: 113
  start-page: 10770
  year: 2009
  ident: c3cp50368b-(cit59)/*[position()=1]
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp900194d
  contributor:
    fullname: Zhang
– volume: 123
  start-page: 13
  year: 2005
  ident: c3cp50368b-(cit7)/*[position()=1]
  publication-title: J. Hazard. Mater.
  doi: 10.1016/j.jhazmat.2005.03.028
  contributor:
    fullname: Marlair
– volume: 104
  start-page: 9823
  year: 2000
  ident: c3cp50368b-(cit65)/*[position()=1]
  publication-title: J. Phys. Chem. A
  doi: 10.1021/jp001041k
  contributor:
    fullname: Rienstra-Kiracofe
– volume: 108
  start-page: 664
  year: 1998
  ident: c3cp50368b-(cit42)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.475428
  contributor:
    fullname: Adamo
– volume: 113
  start-page: 13621
  year: 2009
  ident: c3cp50368b-(cit24)/*[position()=1]
  publication-title: J. Phys. Chem. A
  doi: 10.1021/jp905979w
  contributor:
    fullname: Fayet
– volume: 110
  start-page: 6158
  year: 1999
  ident: c3cp50368b-(cit34)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.478522
  contributor:
    fullname: Adamo
– volume: 9
  start-page: 3397
  year: 2007
  ident: c3cp50368b-(cit48)/*[position()=1]
  publication-title: Phys. Chem. Chem. Phys.
  doi: 10.1039/b704725h
  contributor:
    fullname: Schwabe
– volume: 91
  start-page: 3168
  year: 1969
  ident: c3cp50368b-(cit60)/*[position()=1]
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja01040a011
  contributor:
    fullname: Keenan
– volume: 101
  start-page: 2673
  year: 2004
  ident: c3cp50368b-(cit39)/*[position()=1]
  publication-title: Proc. Natl. Acad. Sci. U. S. A.
  doi: 10.1073/pnas.0308730100
  contributor:
    fullname: Xu
– volume: 110
  start-page: 13126
  year: 2006
  ident: c3cp50368b-(cit36)/*[position()=1]
  publication-title: J. Phys. Chem. A
  doi: 10.1021/jp066479k
  contributor:
    fullname: Zhao
– volume: 111
  start-page: 11074
  year: 2007
  ident: c3cp50368b-(cit61)/*[position()=1]
  publication-title: J. Phys. Chem. A
  doi: 10.1021/jp072121s
  contributor:
    fullname: Cohen
– volume: 153
  start-page: 503
  year: 1988
  ident: c3cp50368b-(cit49)/*[position()=1]
  publication-title: Chem. Phys. Lett.
  doi: 10.1016/0009-2614(88)85250-3
  contributor:
    fullname: Head-Gordon
– volume: 53
  start-page: 183
  year: 1997
  ident: c3cp50368b-(cit11)/*[position()=1]
  publication-title: J. Hazard. Mater.
  doi: 10.1016/S0304-3894(96)01829-8
  contributor:
    fullname: Duh
– volume: 91
  start-page: 3168
  year: 1969
  ident: c3cp50368b-(cit10)/*[position()=1]
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja01040a011
  contributor:
    fullname: Keenan
– volume: 99
  start-page: 607
  year: 2001
  ident: c3cp50368b-(cit40)/*[position()=1]
  publication-title: Mol. Phys.
  doi: 10.1080/00268970010023435
  contributor:
    fullname: Cohen
– volume: 113
  start-page: 13556
  year: 2009
  ident: c3cp50368b-(cit17)/*[position()=1]
  publication-title: J. Phys. Chem. A
  doi: 10.1021/jp9058005
  contributor:
    fullname: Park
– volume: 108
  start-page: 664
  year: 1999
  ident: c3cp50368b-(cit38)/*[position()=1]
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.475428
  contributor:
    fullname: Adamo
– volume: 116
  start-page: 10285
  year: 2012
  ident: c3cp50368b-(cit64)/*[position()=1]
  publication-title: J. Phys. Chem. A
  doi: 10.1021/jp306788r
  contributor:
    fullname: Feng
– volume: 38
  start-page: 3098
  year: 1988
  ident: c3cp50368b-(cit32)/*[position()=1]
  publication-title: Phys. Rev. A: At., Mol., Opt. Phys.
  doi: 10.1103/PhysRevA.38.3098
  contributor:
    fullname: Becke
– volume: 130
  start-page: 8359
  year: 2008
  ident: c3cp50368b-(cit57)/*[position()=1]
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/ja800712e
  contributor:
    fullname: Zhang
– volume: 111
  start-page: 4031
  year: 2007
  ident: c3cp50368b-(cit66)/*[position()=1]
  publication-title: J. Phys. Chem. A
  doi: 10.1021/jp067597a
  contributor:
    fullname: You
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Snippet The decomposition mechanism of ammonium nitrate in the gas phase was investigated and fully characterized by means of CBS-QB3 calculations. Five reaction...
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SubjectTerms Ammonium nitrates
Benchmarking
Channels
Chemistry
Decomposition
Decomposition reactions
Deviation
Engineering Sciences
Exact sciences and technology
Exchange
Gas phases
General and physical chemistry
Title The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark
URI https://www.ncbi.nlm.nih.gov/pubmed/23698194
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