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Estimation of Microwave and Infrared Spectral Parameters of Some Molecular Ions from Ab-Initio Electronic Structure Calculations

1988 ◽  
pp. 87-92
Author(s):  
R. Claude Woods
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Molecular Ions ◽  
Spectral Parameters ◽  
Infrared Spectral ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure

Ab initio electronic structure calculations and optical properties of ordered and disordered Ni3Al

2011 ◽  
Vol 509 (17) ◽  
pp. 5230-5237 ◽  
Author(s):  
Altaf Hussain ◽  
Sitaram Aryal ◽  
Paul Rulis ◽  
M. Arshad Choudhry ◽  
Jun Chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure

CASSCF and CASPT2 Ab Initio Electronic Structure Calculations Find Singlet Methylnitrene Is an Energy Minimum

2000 ◽  
Vol 122 (6) ◽  
pp. 1098-1101 ◽  
Author(s):  
Carl R. Kemnitz ◽  
G. Barney Ellison ◽  
William L. Karney ◽  
Weston Thatcher Borden
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Calculations ◽  
Energy Minimum ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure
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