Application of Ab IntioTheories and DTF Theories to the Study on the Molecular Geometry Structure and Thermodynamic Properties of RDX

Hong Guo; Xinming Qian

Application of Ab IntioTheories and DTF Theories to the Study on the Molecular Geometry Structure and Thermodynamic Properties of RDX

Hong Guo^*, Xinming Qian

^*Corresponding author for this work

School of Mechatronical Engineering

Beijing Institute of Technology

Research output: Contribution to conference › Paper › peer-review

Abstract

Application of quantum chemistry to the calculation of bond length, bond angles of RDX, the structure of RDX is optimized with ab initio and density functional theories. The standard basis set 6-31G is used in conjunction with the DFT and ab intio methods. Frequency analysis is also performed at the B3LYP/6-31G level of theory to identify the molecular structures and the local minimum structures. It is confirmed that RDX has only one stable structure. The Total Energy, Zero Point Vibrational Energy(ZPVE), Specific Heat and Entropy are calculated. Thermal Energy are respective 434,945 and 435.176 kJ/mol in according with ab intio theories and DFT theories, which are quietly close to the experimental value 442.746 kJ/mol.

Original language	English
Pages	222-226
Number of pages	5
Publication status	Published - 2003
Event	Proceedings of the 2003 International Autumn Seminar on Propellants, Explosives and Pyrotechnics (2003 IASPEP) - Theory and Practice of Energetic Materials - Guilin, China Duration: 15 Oct 2003 → 18 Oct 2003

Conference

Conference	Proceedings of the 2003 International Autumn Seminar on Propellants, Explosives and Pyrotechnics (2003 IASPEP) - Theory and Practice of Energetic Materials
Country/Territory	China
City	Guilin
Period	15/10/03 → 18/10/03

Keywords

Ab Initio theories
Density functional theories (DFT)
RDX

Cite this

@conference{bd5ce733bd34443ca386a4af5f9ddc72,

title = "Application of Ab IntioTheories and DTF Theories to the Study on the Molecular Geometry Structure and Thermodynamic Properties of RDX",

abstract = "Application of quantum chemistry to the calculation of bond length, bond angles of RDX, the structure of RDX is optimized with ab initio and density functional theories. The standard basis set 6-31G is used in conjunction with the DFT and ab intio methods. Frequency analysis is also performed at the B3LYP/6-31G level of theory to identify the molecular structures and the local minimum structures. It is confirmed that RDX has only one stable structure. The Total Energy, Zero Point Vibrational Energy(ZPVE), Specific Heat and Entropy are calculated. Thermal Energy are respective 434,945 and 435.176 kJ/mol in according with ab intio theories and DFT theories, which are quietly close to the experimental value 442.746 kJ/mol.",

keywords = "Ab Initio theories, Density functional theories (DFT), RDX",

author = "Hong Guo and Xinming Qian",

year = "2003",

language = "English",

pages = "222--226",

note = "Proceedings of the 2003 International Autumn Seminar on Propellants, Explosives and Pyrotechnics (2003 IASPEP) - Theory and Practice of Energetic Materials ; Conference date: 15-10-2003 Through 18-10-2003",

}

Guo, H & Qian, X 2003, 'Application of Ab IntioTheories and DTF Theories to the Study on the Molecular Geometry Structure and Thermodynamic Properties of RDX', Paper presented at Proceedings of the 2003 International Autumn Seminar on Propellants, Explosives and Pyrotechnics (2003 IASPEP) - Theory and Practice of Energetic Materials, Guilin, China, 15/10/03 - 18/10/03 pp. 222-226.

Application of Ab IntioTheories and DTF Theories to the Study on the Molecular Geometry Structure and Thermodynamic Properties of RDX. / Guo, Hong; Qian, Xinming.
2003. 222-226 Paper presented at Proceedings of the 2003 International Autumn Seminar on Propellants, Explosives and Pyrotechnics (2003 IASPEP) - Theory and Practice of Energetic Materials, Guilin, China.

Research output: Contribution to conference › Paper › peer-review

TY - CONF

T1 - Application of Ab IntioTheories and DTF Theories to the Study on the Molecular Geometry Structure and Thermodynamic Properties of RDX

AU - Guo, Hong

AU - Qian, Xinming

PY - 2003

Y1 - 2003

N2 - Application of quantum chemistry to the calculation of bond length, bond angles of RDX, the structure of RDX is optimized with ab initio and density functional theories. The standard basis set 6-31G is used in conjunction with the DFT and ab intio methods. Frequency analysis is also performed at the B3LYP/6-31G level of theory to identify the molecular structures and the local minimum structures. It is confirmed that RDX has only one stable structure. The Total Energy, Zero Point Vibrational Energy(ZPVE), Specific Heat and Entropy are calculated. Thermal Energy are respective 434,945 and 435.176 kJ/mol in according with ab intio theories and DFT theories, which are quietly close to the experimental value 442.746 kJ/mol.

AB - Application of quantum chemistry to the calculation of bond length, bond angles of RDX, the structure of RDX is optimized with ab initio and density functional theories. The standard basis set 6-31G is used in conjunction with the DFT and ab intio methods. Frequency analysis is also performed at the B3LYP/6-31G level of theory to identify the molecular structures and the local minimum structures. It is confirmed that RDX has only one stable structure. The Total Energy, Zero Point Vibrational Energy(ZPVE), Specific Heat and Entropy are calculated. Thermal Energy are respective 434,945 and 435.176 kJ/mol in according with ab intio theories and DFT theories, which are quietly close to the experimental value 442.746 kJ/mol.

KW - Ab Initio theories

KW - Density functional theories (DFT)

KW - RDX

UR - http://www.scopus.com/inward/record.url?scp=2342589445&partnerID=8YFLogxK

M3 - Paper

AN - SCOPUS:2342589445

SP - 222

EP - 226

T2 - Proceedings of the 2003 International Autumn Seminar on Propellants, Explosives and Pyrotechnics (2003 IASPEP) - Theory and Practice of Energetic Materials

Y2 - 15 October 2003 through 18 October 2003

ER -

Application of Ab IntioTheories and DTF Theories to the Study on the Molecular Geometry Structure and Thermodynamic Properties of RDX

Abstract

Conference

Keywords

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