Molecular dynamics and quantum chemical studies on nitroglycerine

Date

2004-07-05

Author

Türker, Burhan Lemi

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A constant temperature molecular dynamics study has been performed on PM3 (RHF) geometry optimized nitroglycerine molecule. The dynamics was carried out by using MM + method at 550 K which is above the explosion point of nitroglycerine. Some molecular orbital characteristics of nitroglycerine at elevated temperatures were computed.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62313

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.04.039

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Molecular dynamics and quantum chemical studies on nitroglycerine,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 53–57, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62313.