AMBER Empirical Potential Describes the Geometry and Energy of Noncovalent Halogen Interactions Better than Advanced Semiempirical Quantum Mechanical Method PM6-DH2X

2012 ◽  
Vol 116 (11) ◽  
pp. 3659-3669 ◽  
Author(s):  
Mahmoud A. A. Ibrahim
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Method ◽  
Empirical Potential ◽  
Quantum Mechanical Method ◽  
Better Than

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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