Binding of aluminium to coinage metals: electron correlation and relativistic effects

1997 ◽  
Vol 92 (3) ◽  
pp. 587-600 ◽  
Author(s):  
By MIROSLAV URBAN and ANDRZEJ J. SA
Keyword(s):  
Electron Correlation ◽  
Relativistic Effects ◽  
Coinage Metals

Binding of aluminium to coinage metals: electron correlation and relativistic effects

1997 ◽  
Vol 92 (3) ◽  
pp. 587-600 ◽  
Author(s):  
MIROSLAV URBAN ◽  
ANDRZEJ SADLEJ
Keyword(s):  
Electron Correlation ◽  
Relativistic Effects ◽  
Coinage Metals

Effects of electron correlation and relativistic effects in X-ray diffraction

1987 ◽  
Vol 6 (3) ◽  
pp. 231-240
Author(s):  
R. Glass
Keyword(s):  
Electron Correlation ◽  
Relativistic Effects ◽  
X Ray Diffraction ◽  
X Ray

Electron correlation and relativistic effects in atomic structure calculations of Th+, Th2+ ions

2012 ◽  
Vol 550 ◽  
pp. 25-32 ◽  
Author(s):  
S.K. Roy ◽  
Rajendra Prasad ◽  
Sambhu N. Datta ◽  
P. Chandra
Keyword(s):  
Atomic Structure ◽  
Electron Correlation ◽  
Relativistic Effects ◽  
Atomic Structure Calculations ◽  
Structure Calculations

Electron correlation and relativistic effects in the coinage metal compounds.

1995 ◽  
Vol 92 (4) ◽  
pp. 253 ◽  
Author(s):  
Vladimir Kellö ◽  
Andrzej J. Sadlej
Keyword(s):  
Electron Correlation ◽  
Relativistic Effects ◽  
Metal Compounds ◽  
Coinage Metal

Electron correlation and relativistic effects in xenon tetrafluoride

1995 ◽  
Vol 55 (3) ◽  
pp. 227-235 ◽  
Author(s):  
Jacek Styszynski ◽  
Gulzari L. Malli
Keyword(s):  
Electron Correlation ◽  
Relativistic Effects

scholarly journals Relativistic Hirshfeld atom refinement of an organo-gold(I) compound

IUCrJ ◽  
2021 ◽  
Vol 8 (4) ◽  
Author(s):  
Sylwia Pawlędzio ◽  
Maura Malinska ◽  
Magdalena Woińska ◽  
Jakub Wojciechowski ◽  
Lorraine Andrade Malaspina ◽  
...  
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Electron Correlation ◽  
Electron Density Distribution ◽  
Gold Atom ◽  
Relativistic Effects ◽  
Model Parameters ◽  
Statistical Parameters ◽  
Mercury Compounds ◽  
The Core

The main goal of this study is the validation of relativistic Hirshfeld atom refinement (HAR) as implemented in Tonto for high-resolution X-ray diffraction datasets of an organo-gold(I) compound. The influence of the relativistic effects on statistical parameters, geometries and electron density properties was analyzed and compared with the influence of electron correlation and anharmonic atomic motions. Recent work in this field has indicated the importance of relativistic effects in the static electron density distribution of organo-mercury compounds. This study confirms that differences in electron density due to relativistic effects are also of significant magnitude for organo-gold compounds. Relativistic effects dominate not only the core region of the gold atom, but also influence the electron density in the valence and bonding region, which has measurable consequences for the HAR refinement model parameters. To study the effects of anharmonic motion on the electron density distribution, dynamic electron density difference maps were constructed. Unlike relativistic and electron correlation effects, the effects of anharmonic nuclear motion are mostly observed in the core area of the gold atom.

Spectroscopic study of magnesium dinitrogen and sodium dinitrogen cation

2020 ◽  
Vol 498 (4) ◽  
pp. 5417-5423 ◽  
Author(s):  
Qianyi Cheng ◽  
Maura C Washington ◽  
Joseph E Burns ◽  
Ryan C Fortenberry ◽  
Nathan J DeYonker
Keyword(s):  
Electron Correlation ◽  
Dipole Moments ◽  
Relativistic Effects ◽  
Zero Point ◽  
Spectroscopic Properties ◽  
Field Methods ◽  
Rotational Spectra ◽  
Fundamental Frequencies ◽  
Low Concentrations ◽  
Correlation Corrections

ABSTRACT Despite its likely importance in astrochemistry, pure rotational spectra are not observable for gas-phase N2 since this molecule has no permanent dipole moment. Complexation of monomeric N2 with a cationic metal (MN2+) may be kinetically and thermodynamically favourable, and the detection of such MN2+ molecules could be useful tracers of N2 in order to probe its abundance and kinetics. Highly accurate quartic force field methods have been applied here to compute rotational and vibrational spectroscopic properties of the NaN2+ and MgN2+ molecules via a coupled cluster-based composite approach with additional corrections for post-CCSD(T) electron correlation and relativistic effects. The relative energies of various isomers have also been computed and show that both NaN2+ and MgN2+ have linear ground electronic states. At the highest level of theory, rotational constants (B0) of 4086.9 and 4106.0 MHz are predicted for NaN2+ and MgN2+, respectively, with dipole moments of 6.92 and 4.34 D, respectively, making them rotationally observable even at low concentrations. Post-CCSD(T) electron correlation corrections lower the N–N stretching frequency while relativistic corrections have a much smaller effect putting the fundamental frequencies at 2333.7 and 2313.6 cm−1, respective of NaN2+ and MgN2+ slightly above that in N2H+. Additive corrections do not significantly change the other two vibrational modes. An anharmonic, zero-point corrected N2 dissociation energy of 7.3 and 7.0 kcal mol−1 is, respectively, reported for NaN2+ and MgN2+ suggesting possible formation of these molecules in protoplanetary discs or planetary nebulae that are metal- and nitrogen-rich.

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