Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method

2017 ◽  
Vol 19 (31) ◽  
pp. 20657-20666 ◽  
Author(s):  
Jinfeng Liu ◽  
Xiao He
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Accurate Prediction ◽  
Quantum Mechanical ◽  
Mechanical Method ◽  
Energetic Properties ◽  
Quantum Mechanical Method ◽  
Liquid Clusters

Accurate prediction of physicochemical properties of ionic liquids (ILs) is of great significance to understand and design novel ILs with unique properties.

1-Alkyl-3-Methylimidazolium Cation Binding Preferences in Hexafluorophosphate Ionic Liquid Clusters Determined Using Competitive TCID Measurements and Theoretical Calculations

2021 ◽  
Author(s):  
Harrison A. Roy ◽  
Mary Rodgers
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Theoretical Calculations ◽  
Cation Binding ◽  
Macroscopic Properties ◽  
Liquid Clusters

Ionic liquids (ILs) exhibit unique properties that have led to their development and widespread use for a variety of applications. Development efforts have generally focused on achieving desired macroscopic properties...

scholarly journals On the electromagnetic fields due to variable electric charges and the intensities of spectrum lines according to the quantum theory

1935 ◽  
Vol 150 (870) ◽  
pp. 416-421 ◽  
Keyword(s):  
Quantum Theory ◽  
Wave Functions ◽  
Spectral Lines ◽  
Quantum Mechanical ◽  
Final States ◽  
Electric Moment ◽  
Mechanical Method ◽  
Quantum Mechanical Method ◽  
Consistent Method ◽  
Time Average

In a recent paper Schott has criticized the quantum mechanical method of finding the intensities of spectral lines, and in particular the assumption that the intensity may be derived by treating the atom as a dipole, radiating classically. The electric moment of this dipole is taken as p = e -2 πivt ∫ Ψ* f rΨ i d τ + Conjugate complex, (1A) where Ψ i and Ψ f are the wave functions of the initial and final states of the atom respectively, and in the Quantum Theory the usual assumption is that the energy radiated per unit time is given by R = 2 |p¨ ¯ | 2 /3 c 2 , (1B) where p¨ ¯ is the time average of p¨. A more consistent method is suggested in which the electric density ρ and the current j, corresponding to the transition, are found, and the electromagnetic field due to these two is examined.

Nonresonant Diffusion of Particles in Stochastic Fields

1971 ◽  
Vol 26 (2) ◽  
pp. 181-185 ◽  
Author(s):  
D. Biskamp ◽  
D. Pfirsch
Keyword(s):  
Electromagnetic Fields ◽  
Planck Equation ◽  
Resonant Scattering ◽  
Quantum Mechanical ◽  
Weak Turbulence ◽  
Mechanical Method ◽  
Stochastic Fields ◽  
Fokker Planck Equation ◽  
Simple Quantum ◽  
Quantum Mechanical Method

AbstractA Fokker-Planck equation for the non-resonant scattering of particles by general weakly turbulent electromagnetic fields is derived using a simple quantum-mechanical method. The equation is compared with the corresponding weak turbulence equation as given e. g. in Kadomtsev's book and two applications are discussed.

Solubility studies of halohexanes by a quantum mechanical method

2006 ◽  
Vol 129 (3) ◽  
pp. 181-184 ◽  
Author(s):  
V. Sathyanarayanamoorthi ◽  
U. Ponnambalam ◽  
S. Gunasekaran ◽  
V. Kannappan
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Method ◽  
Quantum Mechanical Method ◽  
Solubility Studies
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