Assessing Nickel Titanium Binary Systems Using Structural Search Methods and Ab Initio Calculations

2021 ◽  
Vol 125 (2) ◽  
pp. 1578-1591
Author(s):  
Logan Lang ◽  
Adam Payne ◽  
Irais Valencia-Jaime ◽  
Matthieu J. Verstraete ◽  
Alejandro Bautista-Hernández ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binary Systems ◽  
Nickel Titanium ◽  
Search Methods ◽  
Structural Search

The mutual influence of Y···N and H···H interactions in XHY···NCH···HM complexes (X = F, Cl, Br; Y = S, Se; M = Li, Na, BeH, MgH): tuning of the chalcogen bond by dihydrogen bond interaction

2016 ◽  
Vol 94 (6) ◽  
pp. 567-573
Author(s):  
Mehdi D. Esrafili ◽  
Soheila Asadollahi ◽  
Yousef Dadban Shahamat
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binary Systems ◽  
Mutual Influence ◽  
Ternary Complexes ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Cooperative Effects ◽  
Bonding Properties ◽  
Spin Spin Coupling

The equilibrium structures, interaction energies, and bonding properties of ternary XHY···NCH···HM complexes are studied by ab initio calculations, where X = F, Cl, Br, Y = S, Se, and M = Li, Na, BeH, MgH. The ab initio calculations are carried out at the MP2/aug-cc-pVTZ level. The results indicate that all optimized Y···N and H···H binding distances in the ternary complexes are smaller than the corresponding values in the binary systems. The calculated cooperative energies (Ecoop) are between −0.20 kcal/mol in BrHS···NCH···HBeH and −3.29 kcal/mol in FHSe···NCH···HNa. For a given Y and M, the estimated Ecoop values increase as X = F > Cl > Br. In addition, the selenium-bonded complexes exibit larger Ecoop values than those of the sulfur-bonded counterparts. The cooperativity between Y···N and H···H interactions is further analyzed by quantum theory of atoms in molecules and natural bond orbital methods. Cooperative effects make an increase in the J(Y–N) and J(H–H) spin–spin coupling constants of the ternary complexes with respect to the binary systems.

Phase stability of ternary antifluorite type compounds in the quasi-binary systems Mg2X–Mg2Y (X, Y = Si, Ge, Sn) via ab-initio calculations

2012 ◽  
Vol 31 ◽  
pp. 145-151 ◽  
Author(s):  
Romain Viennois ◽  
Catherine Colinet ◽  
Philippe Jund ◽  
Jean-Claude Tédenac
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Binary Systems

Ab initio calculations on some binary systems involving hydrogen bonds

1995 ◽  
Vol 333 (1-2) ◽  
pp. 179-189 ◽  
Author(s):  
N. Sathyan ◽  
V. Santhanam ◽  
J. Sobhanadri
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binary Systems

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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