Structure and Energetics of Ammonia Clusters (NH3)n(n= 3−20) Investigated Using a Rigid−Polarizable Model Derived from ab Initio Calculations

2008 ◽  
Vol 112 (13) ◽  
pp. 2888-2898 ◽  
Author(s):  
Paula E. Janeiro-Barral ◽  
Massimo Mella ◽  
E. Curotto
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ammonia Clusters

Study of NH Stretching Vibrations in Small Ammonia Clusters by Infrared Spectroscopy in He Droplets and ab Initio Calculations†

2007 ◽  
Vol 111 (31) ◽  
pp. 7460-7471 ◽  
Author(s):  
Mikhail N. Slipchenko ◽  
Boris G. Sartakov ◽  
Andrey F. Vilesov ◽  
Sotiris S. Xantheas
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Stretching Vibrations ◽  
Ammonia Clusters

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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