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Citation: ng Xue-Dong, Xiao He-Ming. Calculations of the Structure,Vibrational Spectrum and Thermodynamic Properties of Succinimide[J]. Acta Physico-Chimica Sinica, ;1999, 15(08): 688-692. doi: 10.3866/PKU.WHXB19990805 shu

Calculations of the Structure,Vibrational Spectrum and Thermodynamic Properties of Succinimide

1.
Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094

Received Date: 15 September 1998
Available Online: 15 August 1999

Density functional theory(DFT) and ab initio molecular orbital method have been employed to optimize the molecular geometry of succinimide at the B3LYP/6-31G*, B3LYP/ 6-311G** and MP2/6-311G** levels, respectively. Harmonic vibrational analyses have been performed at the B3LYP/6-31G* and B3LYP/6-311G** levels. The standard thermodynamic properties at various temperatures have been evaluated using the scaled B3LYP/6-31G* and B3LYP/6-311G** frequencies. The calculated results are compared with each others and with available experimental data, and are discussed in detail.
- Succinimide,
- Density functionl theory,
- Ab initio method,
- Moleculr geometh,
- Infrared spectrum,
- Thermodynmic property
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