메뉴 건너뛰기




Volumn 186, Issue 1, 2011, Pages 583-589

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

Author keywords

Ab initio; CcCA; Enthalpy of formation; High explosive

Indexed keywords

AB INITIO; AB INITIO COMPOSITE METHODS; CCCA; ENTHALPIES OF FORMATION; ENTHALPY OF FORMATION; EXPERIMENTAL VALUES; GASPHASE; HIGH EXPLOSIVE; INSENSITIVE HIGH EXPLOSIVE; MEAN ABSOLUTE DEVIATIONS; NITROGEN SPECIES; POTENTIAL APPLICATIONS; TETRAZINES;

EID: 79551547064     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2010.11.035     Document Type: Article
Times cited : (63)

References (66)
  • 1
    • 79551557655 scopus 로고
    • Department of Army Technical Manual, Military Explosives, Department of Army (Ed.), Headquarters, Department of the Army, Washington D.C.,
    • Department of Army Technical Manual, Military Explosives, Department of Army (Ed.), Headquarters, Department of the Army, Washington D.C., 1990.
    • (1990)
  • 2
    • 79551570001 scopus 로고
    • Military explosives in Department of Army (Ed.), Technical Manual: Military Explosives, Washington, D.C.,
    • Military explosives in Department of Army (Ed.), Technical Manual: Military Explosives, Washington, D.C., 1984, pp. 2-13.
    • (1984) , pp. 2-13
  • 5
    • 79551526893 scopus 로고    scopus 로고
    • " Playing" with Fire, Los Alamos Research Quarterly, Summer
    • V. LoPresti, " Playing" with Fire, Los Alamos Research Quarterly, Summer 2003.
    • (2003)
    • LoPresti, V.1
  • 8
    • 33644509240 scopus 로고    scopus 로고
    • Improved prediction of heats of formation of energetic materials using quantum mechanical calculations
    • Byrd E.F., Rice B.M. Improved prediction of heats of formation of energetic materials using quantum mechanical calculations. J. Phys. Chem. A 2006, 110:1005-1013.
    • (2006) J. Phys. Chem. A , vol.110 , pp. 1005-1013
    • Byrd, E.F.1    Rice, B.M.2
  • 9
    • 0000702537 scopus 로고    scopus 로고
    • Benchmark quality total atomization energies of small polyatomic molecules
    • Martin J.M.L., Taylor P.R. Benchmark quality total atomization energies of small polyatomic molecules. J. Chem. Phys. 1997, 106:8620-8623.
    • (1997) J. Chem. Phys. , vol.106 , pp. 8620-8623
    • Martin, J.M.L.1    Taylor, P.R.2
  • 10
  • 11
    • 33750004854 scopus 로고    scopus 로고
    • W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions
    • Karton A., Rabinovich E., Martin J.M.L., Ruscic B. W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions. J. Chem. Phys. 2006, 125:144108-144117.
    • (2006) J. Chem. Phys. , vol.125 , pp. 144108-144117
    • Karton, A.1    Rabinovich, E.2    Martin, J.M.L.3    Ruscic, B.4
  • 12
    • 0001750657 scopus 로고    scopus 로고
    • Towards standard methods for benchmark quality ab initio thermochemistry - W1 and W2 theory
    • Martin J.M.L., de Oliveira G. Towards standard methods for benchmark quality ab initio thermochemistry - W1 and W2 theory. J. Chem. Phys. 1999, 111:1843-1856.
    • (1999) J. Chem. Phys. , vol.111 , pp. 1843-1856
    • Martin, J.M.L.1    de Oliveira, G.2
  • 13
    • 0035826441 scopus 로고    scopus 로고
    • Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
    • Parthiban S., Martin J.M.L. Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities. J. Chem. Phys. 2001, 114:6014-6029.
    • (2001) J. Chem. Phys. , vol.114 , pp. 6014-6029
    • Parthiban, S.1    Martin, J.M.L.2
  • 14
    • 33747293832 scopus 로고    scopus 로고
    • High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
    • Bomble Y.J., Vazquez J., Kallay M., Michauk C., Szalay P.G., Csaszar A.G., Gauss J., Stanton J.F. High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification. J. Chem. Phys. 2006, 125:64108-64118.
    • (2006) J. Chem. Phys. , vol.125 , pp. 64108-64118
    • Bomble, Y.J.1    Vazquez, J.2    Kallay, M.3    Michauk, C.4    Szalay, P.G.5    Csaszar, A.G.6    Gauss, J.7    Stanton, J.F.8
  • 15
    • 41049111804 scopus 로고    scopus 로고
    • High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
    • Harding M.E., Vazquez J., Ruscic B., Wilson A.K., Gauss J., Stanton J.F. High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview. J. Chem. Phys. 2008, 128:15.
    • (2008) J. Chem. Phys. , vol.128 , pp. 15
    • Harding, M.E.1    Vazquez, J.2    Ruscic, B.3    Wilson, A.K.4    Gauss, J.5    Stanton, J.F.6
  • 16
    • 0000109748 scopus 로고    scopus 로고
    • Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
    • Curtiss L.A., Raghavachari K., Redfern P.C., Pople J.A. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation. J. Chem. Phys. 1997, 106:1063-1079.
    • (1997) J. Chem. Phys. , vol.106 , pp. 1063-1079
    • Curtiss, L.A.1    Raghavachari, K.2    Redfern, P.C.3    Pople, J.A.4
  • 17
    • 0001213712 scopus 로고    scopus 로고
    • Assessment of Gaussian-3 and density functional theories for a larger experimental test set
    • Curtiss L.A., Raghavachari K., Redfern P.C., Pople J.A. Assessment of Gaussian-3 and density functional theories for a larger experimental test set. J. Chem. Phys. 2000, 112:7374-7383.
    • (2000) J. Chem. Phys. , vol.112 , pp. 7374-7383
    • Curtiss, L.A.1    Raghavachari, K.2    Redfern, P.C.3    Pople, J.A.4
  • 18
    • 0041401966 scopus 로고
    • Gaussian-2 theory for molecular energies of first- and second-row compounds
    • Curtiss L.A., Raghavachari K., Trucks G.W., Pople J.A. Gaussian-2 theory for molecular energies of first- and second-row compounds. J. Chem. Phys. 1991, 94:7221.
    • (1991) J. Chem. Phys. , vol.94 , pp. 7221
    • Curtiss, L.A.1    Raghavachari, K.2    Trucks, G.W.3    Pople, J.A.4
  • 19
    • 26044479374 scopus 로고    scopus 로고
    • Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
    • Curtiss L.A., Redfern P.C., Raghavachari K. Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies. J. Chem. Phys. 2005, 123:124107.
    • (2005) J. Chem. Phys. , vol.123 , pp. 124107
    • Curtiss, L.A.1    Redfern, P.C.2    Raghavachari, K.3
  • 23
    • 34547554847 scopus 로고    scopus 로고
    • The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods
    • DeYonker N.J., Cundari T.R., Wilson A.K. The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods. J. Chem. Phys. 2006, 124:114104.
    • (2006) J. Chem. Phys. , vol.124 , pp. 114104
    • DeYonker, N.J.1    Cundari, T.R.2    Wilson, A.K.3
  • 25
    • 67650721790 scopus 로고    scopus 로고
    • Accurate thermochemistry for transition metal complexes from first-principles calculations
    • DeYonker N.J., Williams T.G., Imel A.E., Cundari T.R., Wilson A.K. Accurate thermochemistry for transition metal complexes from first-principles calculations. J. Chem. Phys. 2009, 131:24106-24109.
    • (2009) J. Chem. Phys. , vol.131 , pp. 24106-24109
    • DeYonker, N.J.1    Williams, T.G.2    Imel, A.E.3    Cundari, T.R.4    Wilson, A.K.5
  • 26
    • 67650714357 scopus 로고    scopus 로고
    • Towards the intrinsic error of the correlation consistent Composite Approach (ccCA)
    • DeYonker N.J., Wilson B.R., Pierpont A.W., Cundari T.R., Wilson A.K. Towards the intrinsic error of the correlation consistent Composite Approach (ccCA). Mol. Phys. 2009, 107:1107-1121.
    • (2009) Mol. Phys. , vol.107 , pp. 1107-1121
    • DeYonker, N.J.1    Wilson, B.R.2    Pierpont, A.W.3    Cundari, T.R.4    Wilson, A.K.5
  • 27
    • 35748933235 scopus 로고    scopus 로고
    • Computational s-block thermochemistry with the correlation consistent composite approach
    • DeYonker N.J., Ho D.S., Wilson A.K., Cundari T.R. Computational s-block thermochemistry with the correlation consistent composite approach. J. Phys. Chem. A 2007, 111:10776-10780.
    • (2007) J. Phys. Chem. A , vol.111 , pp. 10776-10780
    • DeYonker, N.J.1    Ho, D.S.2    Wilson, A.K.3    Cundari, T.R.4
  • 29
    • 0041536947 scopus 로고    scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon
    • Wilson A.K., van Mourik T., Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon. J. Mol. Struct. (THEOCHEM) 1996, 388:339-349.
    • (1996) J. Mol. Struct. (THEOCHEM) , vol.388 , pp. 339-349
    • Wilson, A.K.1    van Mourik, T.2    Dunning, T.H.3
  • 30
    • 0037115801 scopus 로고    scopus 로고
    • Accurate correlation consistent basis sets for molecular core-valence correlation effects: the second row atoms Al-Ar, and the first row atoms B-Ne revisited
    • Peterson K.A., Dunning T.H. Accurate correlation consistent basis sets for molecular core-valence correlation effects: the second row atoms Al-Ar, and the first row atoms B-Ne revisited. J. Chem. Phys. 2002, 117:10548-10560.
    • (2002) J. Chem. Phys. , vol.117 , pp. 10548-10560
    • Peterson, K.A.1    Dunning, T.H.2
  • 31
    • 53349161651 scopus 로고    scopus 로고
    • Theoretical study of the nitroalkane thermolysis. 1. Computation of the formation enthalpy of the nitroalkanes, their isomers and radical products
    • Kiselev V.G., Gritsan N.P. Theoretical study of the nitroalkane thermolysis. 1. Computation of the formation enthalpy of the nitroalkanes, their isomers and radical products. J. Phys. Chem. A 2008, 112:4458-4464.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 4458-4464
    • Kiselev, V.G.1    Gritsan, N.P.2
  • 32
    • 0000269680 scopus 로고    scopus 로고
    • Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation
    • Curtiss L.A., Redfern P.C., Raghavachari K., Pople J.A. Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation. Chem. Phys. Lett. 1999, 313:600-607.
    • (1999) Chem. Phys. Lett. , vol.313 , pp. 600-607
    • Curtiss, L.A.1    Redfern, P.C.2    Raghavachari, K.3    Pople, J.A.4
  • 33
    • 36449008175 scopus 로고
    • Modification of the GAUSSIAN-2 theoretical model: the use of coupled-cluster energies, density-functional geometries, and frequencies
    • Mebel A.M., Morokuma K., Lin M.C. Modification of the GAUSSIAN-2 theoretical model: the use of coupled-cluster energies, density-functional geometries, and frequencies. J. Chem. Phys. 1995, 103:7414.
    • (1995) J. Chem. Phys. , vol.103 , pp. 7414
    • Mebel, A.M.1    Morokuma, K.2    Lin, M.C.3
  • 34
    • 4344577294 scopus 로고    scopus 로고
    • Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: the MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions
    • Zhao Y., Truhlar D.G. Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: the MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions. J. Phys. Chem. A 2004, 108:6908-6918.
    • (2004) J. Phys. Chem. A , vol.108 , pp. 6908-6918
    • Zhao, Y.1    Truhlar, D.G.2
  • 36
    • 79551520711 scopus 로고    scopus 로고
    • Triazolyl-tetrazinyl-aminotriazine compounds useful in pyrotechnic compositions and process thereof
    • US Patent 6602366
    • W.M. Koppes, M.E. Sitzmann, Triazolyl-tetrazinyl-aminotriazine compounds useful in pyrotechnic compositions and process thereof, US Patent 6602366 (2003), p. 9.
    • (2003) , pp. 9
    • Koppes, W.M.1    Sitzmann, M.E.2
  • 37
    • 84950448324 scopus 로고
    • An improved synthesis of 5-amino-3-nitro-1H-1,2,4-triazole (ANTA), a useful intermediate for the preparation of insensitive high explosives
    • Lee K.Y., Storm C.B., Hiskey M.A., Coburn M.D. An improved synthesis of 5-amino-3-nitro-1H-1,2,4-triazole (ANTA), a useful intermediate for the preparation of insensitive high explosives. J. Energ. Mater. 1991, 9:415-428.
    • (1991) J. Energ. Mater. , vol.9 , pp. 415-428
    • Lee, K.Y.1    Storm, C.B.2    Hiskey, M.A.3    Coburn, M.D.4
  • 39
    • 79551566032 scopus 로고    scopus 로고
    • Mechanical sensitivity of furazano-1,2,3,4-tetrazine-1,3-dioxide
    • Teselkin V. Mechanical sensitivity of furazano-1,2,3,4-tetrazine-1,3-dioxide. Combust. Explosion Shock Waves 2009, 45:632-633.
    • (2009) Combust. Explosion Shock Waves , vol.45 , pp. 632-633
    • Teselkin, V.1
  • 40
    • 25444511811 scopus 로고    scopus 로고
    • Synthesis and properties of new tetrazines substituted by heteroatoms: towards the World's smallest organic fluorophores
    • Pierre A., Fabien M., Gilles C., Marie-Claude V., Sophie B., Rachel M.-R. Synthesis and properties of new tetrazines substituted by heteroatoms: towards the World's smallest organic fluorophores. Chem. Eur. J. 2005, 11:5667-5673.
    • (2005) Chem. Eur. J. , vol.11 , pp. 5667-5673
    • Pierre, A.1    Fabien, M.2    Gilles, C.3    Marie-Claude, V.4    Sophie, B.5    Rachel, M.-R.6
  • 41
    • 0037501260 scopus 로고    scopus 로고
    • Practical synthesis of bis-substituted tetrazines with two pendant 2-pyrrolyl or 2-thienyl groups, precursors of new conjugated polymers
    • Soloducho J., Doskocz J., Cabaj J., Roszak S. Practical synthesis of bis-substituted tetrazines with two pendant 2-pyrrolyl or 2-thienyl groups, precursors of new conjugated polymers. Tetrahedron 2003, 59:4761.
    • (2003) Tetrahedron , vol.59 , pp. 4761
    • Soloducho, J.1    Doskocz, J.2    Cabaj, J.3    Roszak, S.4
  • 42
    • 34147137007 scopus 로고    scopus 로고
    • Recent advances and applications in 1,2,4,5-tetrazine chemistry
    • Saracoglu N. Recent advances and applications in 1,2,4,5-tetrazine chemistry. Tetrahedron 2007, 63:4199-4236.
    • (2007) Tetrahedron , vol.63 , pp. 4199-4236
    • Saracoglu, N.1
  • 43
    • 2942513057 scopus 로고    scopus 로고
    • Progress in 1,2,3,4-tetrazine chemistry
    • Churakov A.M., Tartakovsky V.A. Progress in 1,2,3,4-tetrazine chemistry. Chem. Rev. 2004, 104:2601-2616.
    • (2004) Chem. Rev. , vol.104 , pp. 2601-2616
    • Churakov, A.M.1    Tartakovsky, V.A.2
  • 44
    • 35348918248 scopus 로고    scopus 로고
    • Multilevel quantum chemical calculation of the enthalpy of formation of [1,2,5]oxadiazolo[3,4-e][1,2,3,4]-tetrazine-4,6-di-N-dioxide
    • Kiselev V., Gritsan N., Zarko V., Kalmykov P., Shandakov V. Multilevel quantum chemical calculation of the enthalpy of formation of [1,2,5]oxadiazolo[3,4-e][1,2,3,4]-tetrazine-4,6-di-N-dioxide. Combust. Explosion Shock Waves 2007, 43:562-566.
    • (2007) Combust. Explosion Shock Waves , vol.43 , pp. 562-566
    • Kiselev, V.1    Gritsan, N.2    Zarko, V.3    Kalmykov, P.4    Shandakov, V.5
  • 45
    • 79551523061 scopus 로고    scopus 로고
    • Synthesis of New High-Oxygen Carriers and Ditetrazinetetroxide (DTTO)
    • California University, Los Angeles Department of Chemistry and Biochemistry,
    • K.O.H. Christe, R. Haiges, R.I. Wagner, C.J. Jones, Synthesis of New High-Oxygen Carriers and Ditetrazinetetroxide (DTTO), California University, Los Angeles Department of Chemistry and Biochemistry, 2009.
    • (2009)
    • Christe, K.O.H.1    Haiges, R.2    Wagner, R.I.3    Jones, C.J.4
  • 48
    • 0347007668 scopus 로고
    • Application of systematic sequences of wave functions to the water dimer
    • Feller D. Application of systematic sequences of wave functions to the water dimer. J. Chem. Phys. 1992, 96:6104-6114.
    • (1992) J. Chem. Phys. , vol.96 , pp. 6104-6114
    • Feller, D.1
  • 49
  • 50
    • 0010408411 scopus 로고
    • Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction
    • Peterson K.A., Woon D.E., Dunning T.H. Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction. J. Chem. Phys. 1994, 100:7410-7415.
    • (1994) J. Chem. Phys. , vol.100 , pp. 7410-7415
    • Peterson, K.A.1    Woon, D.E.2    Dunning, T.H.3
  • 51
    • 0000724478 scopus 로고    scopus 로고
    • Basis-set convergence of correlated calculations on water
    • Helgaker T., Klopper W., Koch H., Noga J. Basis-set convergence of correlated calculations on water. J. Chem. Phys. 1997, 106:9639-9646.
    • (1997) J. Chem. Phys. , vol.106 , pp. 9639-9646
    • Helgaker, T.1    Klopper, W.2    Koch, H.3    Noga, J.4
  • 53
    • 33748164671 scopus 로고    scopus 로고
    • The origin of systematic error in the standard enthalpies of formation of hydrocarbons computed via atomization schemes
    • Tasi G., Izsák R., Matisz G., Császár A.G., Kállay M., Ruscic B., Stanton J.F. The origin of systematic error in the standard enthalpies of formation of hydrocarbons computed via atomization schemes. Chem. Phys. Chem. 2006, 7:1664-1667.
    • (2006) Chem. Phys. Chem. , vol.7 , pp. 1664-1667
    • Tasi, G.1    Izsák, R.2    Matisz, G.3    Császár, A.G.4    Kállay, M.5    Ruscic, B.6    Stanton, J.F.7
  • 54
    • 0000042522 scopus 로고
    • Theoretical study of Si2Hn (n=0-6) and Si2Hn+ (n=0-7): appearance potentials, ionization potentials, and enthalpies of formation
    • Curtiss L.A., Raghavachari K., Deutsch P.W., Pople J.A. Theoretical study of Si2Hn (n=0-6) and Si2Hn+ (n=0-7): appearance potentials, ionization potentials, and enthalpies of formation. J. Chem. Phys. 1991, 95:2433-2444.
    • (1991) J. Chem. Phys. , vol.95 , pp. 2433-2444
    • Curtiss, L.A.1    Raghavachari, K.2    Deutsch, P.W.3    Pople, J.A.4
  • 56
    • 0002614534 scopus 로고
    • MINDO/3, MNDO and AM1 calculations for nitro compounds
    • Davis L.P., Storch D., Guidry R.M. MINDO/3, MNDO and AM1 calculations for nitro compounds. J. Energ. Mater. 1987, 5:89-142.
    • (1987) J. Energ. Mater. , vol.5 , pp. 89-142
    • Davis, L.P.1    Storch, D.2    Guidry, R.M.3
  • 57
    • 79551561156 scopus 로고
    • Enthalpy of formation of a piperidyl radical, Izvestiya Akademii Nauk SSSR
    • Matyushin Y.N., V'Yunova I.B., Pepekin V.I., Apin A.Y. Enthalpy of formation of a piperidyl radical, Izvestiya Akademii Nauk SSSR. Seriya Khimicheskaya 1971, 11:2443-2447.
    • (1971) Seriya Khimicheskaya , vol.11 , pp. 2443-2447
    • Matyushin, Y.N.1    V'Yunova, I.B.2    Pepekin, V.I.3    Apin, A.Y.4
  • 59
    • 0039062132 scopus 로고
    • Thermodynamic properties of nitroparaffins
    • Holcomb D.E., Dorsey C.L. Thermodynamic properties of nitroparaffins. J. Ind. Eng. Chem. 1949, 41:2788-2792.
    • (1949) J. Ind. Eng. Chem. , vol.41 , pp. 2788-2792
    • Holcomb, D.E.1    Dorsey, C.L.2
  • 61
    • 0003117860 scopus 로고    scopus 로고
    • Thermochemistry of nitro compounds. Experimental standard enthalpies of formation and improved group-additivity values
    • Verevkin S.P. Thermochemistry of nitro compounds. Experimental standard enthalpies of formation and improved group-additivity values. Thermochim. Acta 1997, 307:17-25.
    • (1997) Thermochim. Acta , vol.307 , pp. 17-25
    • Verevkin, S.P.1
  • 63
    • 0343135755 scopus 로고
    • Thermochemistry of N-nitro- and N-nitrosoamines of the alicyclic series
    • Pepekin V.I., Matyushin Y.N., Lebedev Y.A. Thermochemistry of N-nitro- and N-nitrosoamines of the alicyclic series. Russian Chem. Bull. 1974, 23:1707-1710.
    • (1974) Russian Chem. Bull. , vol.23 , pp. 1707-1710
    • Pepekin, V.I.1    Matyushin, Y.N.2    Lebedev, Y.A.3
  • 64
    • 85015714149 scopus 로고
    • Vapor pressures of molecular crystals VIII. Aromatic nitro compounds
    • Nitta I., Seki S., Momotani M., Sato K. Vapor pressures of molecular crystals VIII. Aromatic nitro compounds. J. Chem. Soc. Jpn. 1950, 71:378-382.
    • (1950) J. Chem. Soc. Jpn. , vol.71 , pp. 378-382
    • Nitta, I.1    Seki, S.2    Momotani, M.3    Sato, K.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.