Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations

2016 ◽  
Vol 121 (1) ◽  
pp. 208-220 ◽  
Author(s):  
Eric J. Berquist ◽  
Clyde A. Daly ◽  
Thomas Brinzer ◽  
Krista K. Bullard ◽  
Zachary M. Campbell ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Frequencies

The structure of nitrobenzene and the interpretation of the vibrational frequencies of the CNO2 moiety on the basis of ab initio calculations

1994 ◽  
Vol 326 ◽  
pp. 1-16 ◽  
Author(s):  
Vladimir A. Shlyapochnikov ◽  
Leonid S. Khaikin ◽  
Olga E. Grikina ◽  
Charles W. Bock ◽  
Lev V. Vilkov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Frequencies

Molecular structure and vibrational frequencies of AlxOy (x=1,2; y⩽3) derived from ab initio calculations

1988 ◽  
Vol 144 (4) ◽  
pp. 373-377 ◽  
Author(s):  
J. Masip ◽  
A. Clotet ◽  
J.M. Ricart ◽  
F. Illas ◽  
J. Rubio
Keyword(s):  
Molecular Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Frequencies

Pyrrolidinium-Based Ionic Liquids. 1-Butyl-1-methyl Pyrrolidinium Dicyanoamide: Thermochemical Measurement, Mass Spectrometry, and ab Initio Calculations

2008 ◽  
Vol 112 (37) ◽  
pp. 11734-11742 ◽  
Author(s):  
Vladimir N. Emel’yanenko ◽  
Sergey P. Verevkin ◽  
Andreas Heintz ◽  
Jo-Anne Corfield ◽  
Alexey Deyko ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio

Prediction of Macroscopic Properties of Protic Ionic Liquids by Ab Initio Calculations

2007 ◽  
Vol 111 (35) ◽  
pp. 8717-8723 ◽  
Author(s):  
Henrik Markusson ◽  
Jean-Philippe Belières ◽  
Patrik Johansson ◽  
C. Austen Angell ◽  
Per Jacobsson
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Protic Ionic Liquids ◽  
Macroscopic Properties
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