MÖSSBAUER QUADRUPOLE SPLITTING of Fe2+ in NH4CoCl3 UNDER ORBIT–LATTICE INTERACTION

2001 ◽  
Vol 15 (32) ◽  
pp. 4223-4229
Author(s):  
T. P. SINHA
Keyword(s):  
Experimental Data ◽  
Temperature Dependence ◽  
Quadrupole Splitting ◽  
Charge Distribution ◽  
Vibronic Coupling ◽  
Electronic Charge ◽  
Thermal Modulation ◽  
Electronic Charge Distribution ◽  
Dynamical Parameters ◽  
Good Agreement

The effect of orbit–lattice interaction (vibronic coupling) has been considered to explain the observed temperature dependence of Mössbauer quadrupole splitting of Fe2+ ions in NH4CoCl3 over 27 to 250 K. The orbit–lattice interaction accounts for the thermal modulation of the electronic charge distribution of Fe2+ due to vibration of the surrounding ligands. The various lattice dynamical parameters are estimated and then quadrupole splitting is explicitly calculated as a function of temperature. One obtains a reasonably good agreement with the experimental data which shows that the vibronic coupling is quite realistic and important.

Stereochemistry of nucleic acids and polynucleotides III. Electronic charge distribution

Biopolymers ◽  
1971 ◽  
Vol 10 (7) ◽  
pp. 1159-1167 ◽  
Author(s):  
V. Renugopalakrishnan ◽  
A. V. Lakshminarayanan ◽  
V. Sasisekharan
Keyword(s):  
Nucleic Acids ◽  
Charge Distribution ◽  
Electronic Charge ◽  
Electronic Charge Distribution

scholarly journals X-ray dynamical diffraction in amino acid crystals: a step towards improving structural resolution of biological moleculesviaphysical phase measurements

2017 ◽  
Vol 50 (3) ◽  
pp. 689-700 ◽  
Author(s):  
Sérgio L. Morelhão ◽  
Cláudio M. R. Remédios ◽  
Guilherme A. Calligaris ◽  
Gareth Nisbet
Keyword(s):  
Molecular Dynamics ◽  
Data Analysis ◽  
Amino Acid ◽  
Radiation Damage ◽  
Charge Distribution ◽  
Intermolecular Forces ◽  
Electronic Charge ◽  
Phase Measurements ◽  
X Ray ◽  
Electronic Charge Distribution

In this work, experimental and data analysis procedures were developed and applied for studying amino acid crystals by means of X-ray phase measurements. The results clearly demonstrated the sensitivity of invariant triplet phases to electronic charge distribution in D-alanine crystals, providing useful information for molecular dynamics studies of intermolecular forces. The feasibility of using phase measurements to investigate radiation damage mechanisms is also discussed on experimental and theoretical grounds.

Spektroskopische Untersuchungen in der Festkörperchemie, VIII / NQR-Investigations on Rhenium(VII)Oxide Re2O7

1973 ◽  
Vol 28 (9-10) ◽  
pp. 570-572 ◽  
Author(s):  
Paul K. Burkert ◽  
Max F. Eckel
Keyword(s):  
Charge Distribution ◽  
Asymmetry Parameter ◽  
Coupling Constants ◽  
Electronic Charge ◽  
Central Metal ◽  
Electronic Charge Distribution ◽  
Strong Asymmetry ◽  
Oxygen Atoms

A strong asymmetry in the electronic charge distribution on the central metal of Re2O7 is caused by bridging oxygen atoms. This asymmetry is measured by determining the 185Re, 187Re-NQR transitions, NQR coupling constants and asymmetry parameter.

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