Ab‐Initio Calculations and Ideal Gas Thermodynamic Functions of Cyclopentadiene and Cyclopentadiene Derivatives

1991 ◽  
Vol 20 (4) ◽  
pp. 665-683 ◽  
Author(s):  
Miriam Karni ◽  
Izhack Oref ◽  
Alexander Burcat
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermodynamic Functions ◽  
Ideal Gas

scholarly journals Nitrogen Dissolution in Liquid Ga and Fe: Comprehensive Ab Initio Analysis, Relevance for Crystallization of GaN

Materials ◽  
2021 ◽  
Vol 14 (5) ◽  
pp. 1306
Author(s):  
Jacek Piechota ◽  
Stanislaw Krukowski ◽  
Petro Sadovyi ◽  
Bohdan Sadovyi ◽  
Sylwester Porowski ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Potential ◽  
Nitrogen Solubility ◽  
Molecular Nitrogen ◽  
Ideal Gas ◽  
The Difference ◽  
Good Agreement

The dissolution of molecular nitrogen in Ga and Fe was investigated by ab initio calculations and some complementary experiments. It was found that the N bonding inside these solvents is fundamentally different. For Ga, it is between Ga4s and Ga4p and N2p states whereas for Fe this is by N2p to Fe4s, Fe4p and Fe3d states. Accordingly, the energy of dissolution of N2 for arbitrarily chosen starting atomic configurations was 0.535 eV/mol and −0.299 eV/mol for Ga and Fe, respectively. For configurations optimized with molecular dynamics, the difference between the corresponding energy values, 1.107 eV/mol and 0.003 eV/mol, was similarly large. Full thermodynamic analysis of chemical potential was made employing entropy-derived terms in a Debye picture. The entropy-dependent terms were obtained via a normal conditions path to avoid singularity of ideal gas entropy at zero K. Nitrogen solubility as a function of temperature and N2 pressure was evaluated, being much higher for Fe than for Ga. For T=1800 K and p=104 bar, the N concentration in Ga was 3×10−3 at. fr. whereas for Fe, it was 9×10−2 at. fr. in very good agreement with experimental data. It indicates that liquid Fe could be a prospective solvent for GaN crystallization from metallic solutions.

Ideal-gas heat capacities of dimethylsiloxanes from speed-of-sound measurements and ab initio calculations

2007 ◽  
Vol 257 (1) ◽  
pp. 102-113 ◽  
Author(s):  
N.R. Nannan ◽  
P. Colonna ◽  
C.M. Tracy ◽  
R.L. Rowley ◽  
J.J. Hurly
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Speed Of Sound ◽  
Ideal Gas ◽  
Heat Capacities

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Ab Initio Calculations of Defects in CdMnSe Semimagnetic Semiconductors

2020 ◽  
Vol 55 (1) ◽  
pp. 108-113
Author(s):  
M. A. Mehrabova ◽  
H. S. Orujov ◽  
N. H. Hasanov ◽  
A. I. Kazimova ◽  
A. A. Abdullayeva
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Semimagnetic Semiconductors
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