Analytical potential from ab initio calculations for the Fe+-H2O and Feo-H2O systems

1988 ◽  
Vol 33 (2) ◽  
pp. 77-85 ◽  
Author(s):  
A. González-Lafont ◽  
J. M. Lluch ◽  
A. Oliva ◽  
J. Bertrán
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Analytical Potential

Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level ab Initio Calculations

2013 ◽  
Vol 117 (32) ◽  
pp. 7502-7522 ◽  
Author(s):  
Roberto Marquardt ◽  
Kenneth Sagui ◽  
Jingjing Zheng ◽  
Walter Thiel ◽  
David Luckhaus ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Electronic Ground State ◽  
Analytical Potential ◽  
High Level ◽  
Electronic Ground

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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