Critically Evaluated Experimental Data of Carbenes and Carbene Analogues Table 11: Ab Initio Calculations of Electron Structure and Geometry Calculation Schemes for Delta-Aes-T

2016 ◽  
Author(s):  
O.M. Nefedov ◽  
M.P. Egorov ◽  
A.I. Ioffe ◽  
L.G. Menchikov ◽  
P.S. Zuev ◽  
...  
Keyword(s):  
Experimental Data ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Structure

Conformational Structure of Chloromethyldichlorophosphines

2002 ◽  
Vol 57 (6-7) ◽  
pp. 333-336
Author(s):  
Evgenii A. Romanenko ◽  
Alexander M. Nesterenko
Keyword(s):  
Experimental Data ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Basis Set ◽  
Conformational Structure ◽  
Gauche Conformation ◽  
Nuclear Quadrupole ◽  
Set Up ◽  
Good Agreement

IThe 35Cl nuclear quadrupole resonances (77 K) and ab initio calculations of trichloromethyldichlorophosphine () show that it exists in the chess conformation form. The barrier to internal rotation about the P-C bond in I at the RHF/6-31++ G(d,p) level equals to 38.1 kJ mol-1. In chloromethyldichlorophosphine (II) the extension of the basis set up to the RHF/6-311++G(df, pd) level does not improve the description of the most preferable gauche-conformation; only if electron correlation (at the MP2 level) is taken into account the results are in a good agreement with experimental data.

Ab initio calculations of the electron structure of the compounds AgGaS2, CdGa2S4, InPS4

2003 ◽  
Vol 64 (8) ◽  
pp. 1251-1255 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
I.Ya. Nikiforov ◽  
J.J. Rehr ◽  
A.L. Ankudinov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Structure

Ab Initio Study of Magnetic Properties and Phase Diagram of Ni-Mn-Ga Heusler Alloys

2013 ◽  
Vol 738-739 ◽  
pp. 473-477 ◽  
Author(s):  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Qualitative Agreement ◽  
Heusler Alloys ◽  
Structural Disorder ◽  
Exchange Parameters

In this work the magnetic properties (exchange parameters, magnetic moment of non-stoichiometric Ni–Mn–Ga Heusler alloys with structural disorder by the help of ab initio calculations have been performed. Theoretical composition dependences of the total magnetic moment are in qualitative agreement in qualitative agreement with experimental data. Calculations of exchange parameters show that interactions between the Mn atoms in regular positions and Mn atoms in Ni and Ga positions are antiferromagnetic.

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.

scholarly journals The Structures, Molecular Orbital Properties and Vibrational Spectra of the Homo- and Heterodimers of Sulphur Dioxide and Ozone. An Ab Initio Study

Molecules ◽  
2021 ◽  
Vol 26 (3) ◽  
pp. 626
Author(s):  
Thomas A. Ford
Keyword(s):  
Experimental Data ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Vibrational Spectra ◽  
Sulphur Dioxide ◽  
Higher Order ◽  
Adduct Formation ◽  
Molecular Orbitals ◽  
Ab Initio Study

The structures of a number of dimers of sulphur dioxide and ozone were optimized by means of a series of ab initio calculations. The dimer species were classified as either genuine energy minima or transition states of first or higher order, and the most probable structures consistent with the experimental data were confirmed. The molecular orbitals engaged in the interactions resulting in adduct formation were identified and relations between the orbitals of the dimers of the valence isoelectronic monomer species were examined. The vibrational spectra of the most probable structures were computed and compared with those reported in the literature, particularly with spectra observed in cryogenic matrices. The calculations were extended to predict the properties of a number of possible heterodimers formed between sulphur dioxide and ozone.

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