Ab initio study on the lone pair contributions to the infrared intensities of ammonia

1980 ◽  
Vol 72 (6) ◽  
pp. 3658-3662 ◽  
Author(s):  
W. M. A. Smit ◽  
T. van Dam
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study ◽  
Infrared Intensities

Theoretical ab initio study of lone pair and anion–π interactions in fluorinated tropolones

2012 ◽  
Vol 998 ◽  
pp. 20-25 ◽  
Author(s):  
Antonio Bauzá ◽  
David Quiñonero ◽  
Pere M. Deyà ◽  
Antonio Frontera
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study ◽  
Π Interactions

Tuning aerogen bonds via anion-π or lone pair-π interaction: a comparative ab initio study

2017 ◽  
Vol 28 (4) ◽  
pp. 1255-1264 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Sara Qasemsolb
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study

Accurate Vibrational–Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study

2017 ◽  
Vol 121 (17) ◽  
pp. 3305-3317 ◽  
Author(s):  
Andrea Pietropolli Charmet ◽  
Paolo Stoppa ◽  
Santi Giorgianni ◽  
Julien Bloino ◽  
Nicola Tasinato ◽  
...  
Keyword(s):  
Ab Initio ◽  
Experimental Analysis ◽  
Ab Initio Study ◽  
Infrared Intensities

Dependence of the lone pair of bismuth on coordination environment and pressure: An ab initio study on Cu4Bi5S10 and Bi2S3

2010 ◽  
Vol 183 (9) ◽  
pp. 2133-2143 ◽  
Author(s):  
Lars Arnskov Olsen ◽  
Javier López-Solano ◽  
Alberto García ◽  
Tonči Balić-Žunić ◽  
Emil Makovicky
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study ◽  
Coordination Environment

Ab-initio study of active lone pair of Ge2+ cation in novel perovskite GeTiO3 compound

2012 ◽  
Author(s):  
M. F. M. Taib ◽  
M. K. Yaakob ◽  
M. S. A Rasiman ◽  
F. W Badrudin ◽  
O. H. Hassan ◽  
...  
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Ab Initio Study
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