Ab initio calculations for the ground state and inversion barrier of NCl3

1977 ◽  
Vol 73 (7) ◽  
pp. 1602 ◽  
Author(s):  
Knut Faegri ◽  
Walter Kosmus
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Inversion Barrier ◽  
And Inversion

Ab-Initio Calculations of the Electronic Structure and Properties of Titanium Carbosulfide

1995 ◽  
Vol 408 ◽  
Author(s):  
Bala Ramalingam ◽  
Michael E. McHenry ◽  
Warren M. Garrison ◽  
James M. MacLaren
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Manganese Sulfide ◽  
Structure And Properties ◽  
Host Matrix ◽  
Inclusion Phase ◽  
Equilibrium Lattice Constant ◽  
Volume Curve ◽  
Titanium Carbosulfide

AbstractTitanium carbosulfide (Ti2CS) is frequently found as an inclusion phase in Ti - containing steels. It is of considerable interest because, whenever present in preference to the more common manganese sulfide (MnS), it significantly improves the toughness (a very desirable property) of the steel. Currently, to the best of our knowledge, there is no data, either computational or experimental, regarding the structural properties of Ti2CS. This data is needed to understand the influence of the Ti2CS inclusions on the toughness of the host material.In this paper, our results from the ab-initio calculations, using the LKKR-ASA (Layer Korringa Kohn Rostoker method in the Atomic Spheres Approximation) on the equilibrium ground state properties of bulk Ti2CS are presented and discussed. In particular, attention is focused upon (a) the Energy – Atomic Volume curve generated to calculate the equilibrium lattice constant and the bulk modulus, and (b) the density of states calculations. The application of these results to the subsequent study of an interface involving the carbosulfide and the host matrix is also illustrated.

Optoelectronic pressure dependent study of MgZrO3 oxide and ground state thermoelectric response using Ab-initio calculations

2019 ◽  
Vol 27 (2) ◽  
pp. 194-201
Author(s):  
N.A. Noor ◽  
M. Rashid ◽  
Q. Mahmood ◽  
B. Ul Haq ◽  
M.A. Naeem ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State

Correlated ground-state ab initio calculations of polymethineimine

2000 ◽  
Vol 257 (2-3) ◽  
pp. 301-310 ◽  
Author(s):  
Ayjamal Abdurahman ◽  
Alok Shukla ◽  
Michael Dolg
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State

Ammonia oxide. I. Geometry and stability

1976 ◽  
Vol 29 (2) ◽  
pp. 231 ◽  
Author(s):  
BT Hart
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Bond Length ◽  
Ground State ◽  
Tautomeric Form ◽  
Potential Curve ◽  
Repulsive Potential ◽  
Means Of Production

Ab initio calculations, utilizing Gaussian lobe functions, are reported for the molecule ammonia oxide, NH3O. Results indicate that ammonia oxide has a bound ground state, an abnormally long NO bond length (169 pm) and is 125.9 kJ mol-1 less stable than the tautomeric form hydroxylamine, NH2OH. Possible means of production of the molecule are discussed. The 3E excited state of ammonia oxide was found to have a repulsive potential curve. Possible reasons for this instability are advanced.

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