Journal
/
Chimie
/
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Journal JoVE
Chimie
This content is Free Access.
Journal JoVE Chimie
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

DOI:
10.3791/60964-v

•

12:11 min

•

April 08, 2020

•

, , , ,
1Department of Chemistry,Furman University, 2College of Charleston

Chapitres

  • 00:04Introduction
  • 01:05Minimum Isolated Glycine (Gly) and Water (H2O) Structure and Energy Determination
  • 02:35Genetic-Algorithm-Based Configurational Sampling of Gly(H2O)n=1-5
  • 04:51QM Method Refinement with a Small Basis Set
  • 06:44Further QM Method Refinement with a Large Basis Set
  • 08:04Final Energy and Thermodynamic Correction Calculations
  • 10:08Results: Representative Atmospheric Molecular Cluster Concentration Computation
  • 11:35Conclusion

Summary

Traduction automatique

Traduction automatique

The atmospheric concentrations of weakly bound molecular clusters can be computed from the thermochemical properties of low energy structures found through a multi-step configurational sampling methodology utilizing a genetic algorithm and semi-empirical and ab initio quantum chemistry.

Tags

Molecular ClustersAb Initio ThermochemistryComputational ChemistryAtmospheric ChemistryAerosol ChemistryClimate ChangeGaussian 09AvogadroGenetic AlgorithmConfigurational SamplingMinimum Energy StructureWaterGlycine

Article

Embed

AJOUTER À LA PLAYLIST

Usage Statistics

Vidéos Connexes

Isolation and Chemical Characterization of Lipid A from Gram-negative Bacteria

A Simple Method for the Size Controlled Synthesis of Stable Oligomeric Clusters of Gold Nanoparticles under Ambient Conditions

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Improved Heterojunction Quality in Cu2O-based Solar Cells Through the Optimization of Atmospheric Pressure Spatial Atomic Layer Deposited
Zn1-xMgxO

Analyzing the Photo-oxidation of 2-propanol at Indoor Air Level Concentrations Using Field Asymmetric Ion Mobility Spectrometry

Direct Imaging of Laser-driven Ultrafast Molecular Rotation

Fizzy Extraction of Volatile Organic Compounds Combined with Atmospheric Pressure Chemical Ionization Quadrupole Mass Spectrometry

Combustion Chemistry of Fuels: Quantitative Speciation Data Obtained from an Atmospheric High-temperature Flow Reactor with Coupled Molecular-beam Mass Spectrometer

Light-driven Molecular Motors on Surfaces for Single Molecular Imaging

Synthesis of In37P20(O2CR)51 Clusters and Their Conversion to InP Quantum Dots

Read Article