scholarly journals Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: III. [Fe(tpen)]Cl2 in acetonitrile

RSC Advances ◽  
2020 ◽  
Vol 10 (71) ◽  
pp. 43343-43357
Author(s):  
Latévi M. Lawson Daku
Keyword(s):  
Spin State ◽  
Radial Distribution ◽  
State Dependence ◽  
Distribution Functions ◽  
Vibrational Properties ◽  
Radial Distribution Functions ◽  
Polypyridyl Complexes ◽  
Coordination Numbers ◽  
Solvation Structure

AIMD study of the SCO [Fe(tpen)]2+ complex in acetonitrile: radial distribution functions and running coordination numbers characterizing its solvation structure in the HS state.

Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: II. aqueous [Fe(tpy)2]Cl2

2019 ◽  
Vol 21 (2) ◽  
pp. 650-661 ◽  
Author(s):  
Latévi M. Lawson Daku
Keyword(s):  
Hydration Shell ◽  
State Dependence ◽  
Distribution Functions ◽  
Water Molecules ◽  
Radial Distribution Functions ◽  
Spin States ◽  
Polypyridyl Complexes ◽  
Coordination Numbers ◽  
A Chain ◽  
First Hydration Shell

LS and HS Fe–O radial distribution functions and running coordination numbers for aqueous [Fe(tpy)2]Cl2: in both spin states, the first hydration shell of [Fe(tpy)2]2+ consists in a chain of ∼15 hydrogen-bonded water molecules wrapped around the ligands.

Interference and Radial Distribution Functions of Liquid Copper, Silver, Tin, and Mercury

1965 ◽  
Vol 20 (3) ◽  
pp. 325-335 ◽  
Author(s):  
C. N. J. Wagner ◽  
H. Ocken ◽  
M. L. Joshi
Keyword(s):  
Radial Distribution ◽  
Liquid Copper ◽  
Pulse Height ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Interatomic Distances ◽  
X Ray ◽  
Coordination Numbers ◽  
X Ray Scattering ◽  
Good Agreement

The x-ray scattering from liquid copper, silver, tin, and mercury was measured at temperatures of 1125°C, 1050°C, 335°C, and 28°C, respectively, from the open surface of horizontal samples using a focusing theta-theta diffractometer, quartz crystal monochromator positioned in the diffracted beam, scintillation detector, and pulse height discriminator. The effect on the measured intensities of the positioning of the sample with respect to the diffractometer axis and the meniscus of the liquid were considered. Calibration of the primary beam intensity by measurements on liquid mercury provided an alternate check of the standard normalization procedures for copper, silver, and tin. After calculation of the interference functions, atomic and radial distribution functions were evaluated from which interatomic distances and coordination numbers were obtained. The interatomic distances in the liquid were in good agreement with the GOLDSCHMIDT diameters of the respective elements.

Obtaining Normalized Atomic Radial Distribution Functions from EELFS Spectra

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-577-C2-578 ◽  
Author(s):  
D. V. Surnin ◽  
D. E. Denisov ◽  
Yu. V. Ruts ◽  
P. M. Knjazev
Keyword(s):  
Radial Distribution ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Atomic Radial Distribution

Radial distribution functions of liquid Na and Cs

Physica B+C ◽  
1978 ◽  
Vol 93 (1) ◽  
pp. 59-62 ◽  
Author(s):  
T. Lee ◽  
J. Bisschop ◽  
W. van der Lugt ◽  
W.F. Van Gunsteren
Keyword(s):  
Radial Distribution ◽  
Distribution Functions ◽  
Radial Distribution Functions

scholarly journals Monte Carlo Calculations of the Radial Distribution Functions for a Proton?Electron Plasma

1965 ◽  
Vol 18 (2) ◽  
pp. 119 ◽  
Author(s):  
AA Barker
Keyword(s):  
Monte Carlo ◽  
Crystal Lattice ◽  
Radial Distribution ◽  
Lattice Theory ◽  
Electron Plasma ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Monte Carlo Calculations ◽  
Wide Range ◽  
General Method

A general method is presented for computation of radial distribution functions for plasmas over a wide range of temperatures and densities. The method uses the Monte Carlo technique applied by Wood and Parker, and extends this to long-range forces using results borrowed from crystal lattice theory. The approach is then used to calculate the radial distribution functions for a proton-electron plasma of density 1018 electrons/cm3 at a temperature of 104 OK. The results show the usefulness of the method if sufficient computing facilities are available.

Sign in / Sign up

Export Citation Format

Share Document