Dissertation > Excellent graduate degree dissertation topics show

Calculation and Measurement of the Vibration of Nitratelon

Author: ZuoZhenNing
Tutor: YuanGuang
School: Ocean University of China
Course: Optics
Keywords: Nitrate ion Infrared Spectrum Density Function Theory Hydrate
CLC: O641.1
Type: Master's thesis
Year: 2011
Downloads: 52
Quote: 0
Read: Download Dissertation

Abstract


The nitrate is one of the important marine nutrients, it also plays a key role in atmospheric chemistry and nuclear waster treatment. The status of the nitrate ion in an aqueous solution is the fundamental to understand the mechanism of its actions.First of all, we use the Fourier Transform Infrared Spectrometry （FTIR） to measure the infrared absorption spectrum of the sodium nitrate solution with different concentrations and with other cations and anions. The infrared absorption spectrum shows that the antisymmetric stretching vibrationν3(13501400cm-1)has a strong infrared activity and splits into two vibrations. The cations and anions have a little influence on the vibration of nitrate.Next, we calculate the optimal structures of nitrate ion hydrated with 1-3 water molecules （NO3-·nH2O,n=13） using B3LYP of Density Function Theory（DFT）. The calculation results show that there are several stable structures of the hydrate. Among these structures the antisymmetric stretching vibration of the NO3-·1H2O is in good agreement with the infrared absorption spectrum of the nitrate solution. These results indicate that the interaction between nitrate anion and water molecules is essentially equivalent to the structure NO3-·1H2O. Furthermore, we also calculate the vibration frequency of the complex of hydrate nitrate with hydrate cation.

Related Dissertations

  1. The Magnetic Mechanism Studies of Coordination Compounds,O482.5
  2. First Principle Calculation of Electronic Structure and Structure Stability of TiN and TaN,O469
  3. Orientation Construction and Structure Characterization of Metal Coordination Compounds Directed by N-containing Organic Cations,O621.13
  4. Electronic Structure and Elastic Properties of the Layered Ternary Carbide Ti3AlC2,TB383.1
  5. The Cohomology of Orlik-Solomon Algebras for a Classs of Graphic Arrangements and Molecular Simulation of Lattice Model,O157.5
  6. Theoretical Study on the Structures and Properties of TiO2 Clusters and Water Molecular Adsorption,O561
  7. Organic transistor gate voltage effect - First-principles study,TN32
  8. First Principles Study of N Doped 4H-SiC,TN304.24
  9. The Frist Principle Study of the Interaction of N2O with Ir（100）,O469
  10. The Research on the Effect and Its Mechanism of Asphalt Mixture Corroeded by Acid Rain,U414
  11. Study on Adsorption Properties of Modified Manganese Ores for Heavy Metal Ions,X703
  12. Hilbert- Huang Transform and Its Application in seismic data analysis and processing of the application,P631.4
  13. Experiment and Simulation Study on Separating CO2 from Gas mixture by Hydrate Method,TQ028
  14. Subsea pipeline hydrate research on the impact of the wax,TE832
  15. Numerical Research on Mechanical Behavior of Natural Gas-hydrate Drilling Coring Fidelity System,TE952
  16. Well Logging Response Characteristics and Evaluation of Gas Hydrate in Qilian Mountain Permafrost,P631.81
  17. Research of Key Technology of Spectrum Detection of Multi-Component Pollutants,TP274
  18. Investigation on Carbonation of Shrinkage-compensating Concrete and Microstructure,TU528
  19. The Study for Natural-gas Clathrates Hydrates with First-principle Method,P744.4
  20. Application in the Synthesizing Reaction Mechanism of Energetic Compounds by Multivariate Curve Resolution Combining On-line IR,O657.33
  21. Property and Infrared Spectrum Analysis of Alkylimidazolium Ionic Liquids,O626.23

CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Structural Chemistry > Chemical bond theory
© 2012 www.DissertationTopic.Net  Mobile