Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study

2005 ◽  
Vol 43 (4) ◽  
pp. 453-461 ◽  
Author(s):  
P. Lab�guerie ◽  
F. Pascale ◽  
M. M�rawa ◽  
C. Zicovich-Wilson ◽  
N. Makhouki ◽  
...  
Keyword(s):  
Ab Initio ◽  
Elastic Properties ◽  
Vibrational Frequencies ◽  
Ab Initio Study

An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes

2003 ◽  
Vol 81 (1) ◽  
pp. 14-30 ◽  
Author(s):  
Cory C Pye ◽  
James D Xidos ◽  
D Jean Burnell ◽  
Raymond A Poirier
Keyword(s):  
Ir Spectra ◽  
Ab Initio ◽  
Computational Study ◽  
Vibrational Frequencies ◽  
Ab Initio Study ◽  
Group 14

A computational study of 5-substituted cyclopentadienes is presented. The substituents considered are the group 14–17 elements of the second through fifth periods, saturated by hydrogens as needed to fulfill normal valence requirements. The conformational characteristics are examined and rationalized using bond–antibond interactions and steric arguments. Trends in vibrational frequencies are discussed and compared with experiment where possible.Key words:cyclopentadiene, ab initio, spectra.

Ab-initio study of structural, electronic and elastic properties of cobalt intermetallic compounds

2015 ◽  
Vol 98 ◽  
pp. 226-233 ◽  
Author(s):  
Nikita Acharya ◽  
Bushra Fatima ◽  
Sunil Singh Chouhan ◽  
Sankar P. Sanyal
Keyword(s):  
Ab Initio ◽  
Intermetallic Compounds ◽  
Elastic Properties ◽  
Ab Initio Study
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