scholarly journals Nonbonding pairs in cyclic thioethers: Electrostatic modeling and ab initio calculations for complexes of 2,5‐dihydrothiophene, thietane, and thiirane with hydrogen fluoride

2018 ◽  
Vol 119 (10) ◽  
pp. e25885 ◽  
Author(s):  
J. Grant Hill ◽  
Anthony C. Legon
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Electrostatic Modeling

Ab initio calculations of atomic polar and axial tensors for hydrogen fluoride, water, ammonia, and methane

1990 ◽  
Vol 94 (5) ◽  
pp. 1811-1830 ◽  
Author(s):  
P. J. Stephens ◽  
K. J. Jalkanen ◽  
R. D. Amos ◽  
P. Lazzeretti ◽  
R. Zanasi
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Fluoride

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
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