Dissertation > Excellent graduate degree dissertation topics show

Theoretical Study on the Reaction of PH+ with H2O

Author: XuHongBo
Tutor: SunJiaZhong；HuangXuRi
School: Jilin University
Course: Physical and chemical
Keywords: PH ~ Density functional theory Reaction Mechanism Potential energy surface
CLC: O643.12
Type: Master's thesis
Year: 2011
Downloads: 17
Quote: 0
Read: Download Dissertation

Abstract


Gas-phase ion - molecule reaction is a very important chemical reaction, causing great concern for scientists. Since the energy barrier for the reaction is usually small, and fast response, it becomes interstellar chemistry research hotspot. Interstellar chemistry between astronomy and chemistry interdisciplinary study speculated that the origin of the chemical elements, interstellar clouds as well as the stellar evolution has important significance. With density functional theory PH and the H 2 O between the ion - molecule reactions carried out a detailed study to determine the reaction path, the calculation results with the experimental results. compare chemical kinetic data model and product branching ratios. In this thesis, reads as follows: at the B3LYP/6-311G (d), the CCSD (T) / 6-311 G (2df, 2pd) (single-point energy calculations), the MP2/6-311 G (2d, p) theory level of PH H 2 O reaction potential energy surface double. B3LYP and MP2 methods to optimize the geometry of the reactants, transition states, intermediates and products, and energy. Inlet through two reaction intermediates 1 and 2, to find the 4 product, which in the experiment have been measured to. PH H 2 O reaction doublet potential energy surface is calculated to obtain the main channel: Path 1: R (PH H < sub> 2 O) → 1 (H 2 OPH ) → 3 (H 2 POH ) → 4 (HOP H 2 ) → P1 (POH H 2 ) Path 2: R (PH < sup> H 2 O) → 2 (H 2 O ... HP ) → 5 (P ... H3O < / sup>) → P2 (P H3O ) Path 3: R (PH H 2 O) → 1 (H 2 < / sub> OPH ) → 6 (H ... H 2 OP ) → P3 (POH 2 H) Path 4: R (PH H 2 O) → 1 (H 2 OPH ) → 3 (H 2 POH ) → 7 (H3PO ) → P4 (HPO H 2 ) or R (PH H 2 O) → 1 (H 2 OPH ) → 3 (H 2 < / sub> POH) → 7 (H3PO ) → 8 (HPO H 2 ) → P4 (HPO H 2 ) in these products, P1 (HOP H 2 ) and P4 (HPO H 2 ) is exothermic. P1 is the most viable product, P4 is the second feasible product. P2 (P H3O) and P3 (POH 2 H) is endothermic product, generate P2 is required to overcome the energy barrier smaller than P3, and therefore P2 than P3 more competitive. In short, the product of the production order for the P1 (HOP H 2 ) gt; P4 (HPO H 2 ) gt ; P2 (P H3O ) gt; P3 (POH 2 H), the calculated results were consistent with the experimental results of Smith. Our study provide a specific mechanism for the experiments conducted in the different experimental conditions and interplanetary environment information.

Related Dissertations

  1. Research on Predictive Control and Simulation of pH Value Based on the Confection Process of Sodium Nitrate,TP273
  2. The Research on Mechanism of NaHCO3 in the Prevention and Cure of the Dothiorella Gregaria,S763.7
  3. The Reform and Study Ofsite-directed Mutagenesis of Acid Xylanase XynⅢ from Aspergillus Niger,TQ925
  4. Study on Hydrophobic Modification of Sodium Carboxymethyl Cellulose and Ph-Sensitive Hydrogel,O631.3
  5. Kinetics of Catalysis Hydrolytic Depolym Erization of Poly (ethylene Terephthalate) Under Microwave Irradiation,O631.3
  6. Investigation and Assessment of Safety on Vegetable Soil Fertiltiy and Environment Quality in Suburbs of Nanjing,S631.1
  7. Study on Heat-Induced Gelation Properties of Miexed Chicken Breast and Leg Myofibrillar,TS251.1
  8. Preparation and Properties of Chitosan-based Thermosensitive Composite Hydrogel,R943
  9. Study on Preparation and Properties of Protein Isolates from Tilapia,TS254.4
  10. Treatment of High Concentrations of Ammonia & Nitrogen Wastewaterin Coke-Oven Plant with Blow-Off Method,X784
  11. Vanadium-titanium magnetite microwave digestion and polarographic determination of vanadium,P618.31
  12. Research and Development of the pH Control System about Clarification Workshop Section Based on IEC 61131-3 Standard,TP273
  13. Detection and Research on Pork Freshness Based on RBF Neuronic Network,TP274
  14. Studies of Famotidine pH-independent Sustained Release Tablets,R94
  15. The Study of pH-responsive Nanoparticles Based on Hyaluronic Acid as Drug Delivery System,TQ460.1
  16. Mechanism of Facilitation Phosphorus Uptake in Chickpea/maize and Rape/maize Intercropping,S565.4;S513
  17. Water based pH regulation cyanobacteria electrical characteristics of microbial fuel cell research,TM911.4
  18. Research of Dual Sensitive Poly( N-isopropylacrylamide) Copolymer Nanogels,TB383.1
  19. Magnetic and Electronic Properties of X/Graphene(X=H,Fe,Co) Systems,TB383.1
  20. Effect of the Different PH Acidity to the Corrosion Behavior of X70Ce Steel in Different Soil Simulated Solution,TG172.4
  21. E-pH diagram calculation study of rare earth compounds, physical properties database,TP311.13

CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Chemical kinetics,catalysis > Chemical kinetics > The mechanism and kinetics of chemical reactions
© 2012 www.DissertationTopic.Net  Mobile