




















Table
of
Contents 















Welcome 
M 






What's
New! 
O 






Introduction 
L 






QTRANS.f for x,y,z > a,b,c.

E 






Author Index 
C 







A thru F

U 







G thru L 
L








M thru Q 
E








R thru Z 
S
















Calibration 








Aluminum 
Al 







Arsenic 
As 







Boron 
B 







Bromine 
Br 







Chlorine 
Cl 







Deuterium 
D 







Gallium 
Ga 







Germanium 
Ge 







Iodine 
I 







Lithium 
Li 







Nitrogen 
N 







Oxygen 
O 







Potassium 
K 







Sodium 
Na 







Sulfur 
S 















NQCC Tensors in Related Molecules (PDF)









Amides









Amines









H_{3}M and (CH_{3})_{3}M Halides









Dihalomethanes









Fluorinated Haloethanes









Fluorinated Halomethanes









Fluorinated and Methylated Acetonitriles









Haloalkanes









Haloalkenes









Hydrocarbon Nitriles









Imines









Methylated Halomethanes









Mono, Di, TriChloroethanes









Mono, Di, TriHalomethanes 








Perfluorohaloalkanes

















Boron 








Chlorofluoroboranes 







Chlorine 








Chlorobenzenes 








Chlorofluoroethanes 








Chloropyridines 







Deuterium 








Acetylenes 








Methyls 







Nitrogen 








Pyridines 
















Calculation of Approximate 







Equilibrium Structures 








MP2/augccpVTZ(G03) 






MP2/6311+G(3df,3pd) 








MP2/Lille 














Calculation of Nuclear
Quadrupole Coupling Constants on Approximate Equilibrium Structures 








I.
Methanes: PDF 






II. Acetonitriles: PDF 






III. Acetylenes:
PDF 






IV. Ethanes: PDF 








V. Propanes: PDF 








VI. Ethylenes: PDF 








VII. Chloropropenes: PDF

















Calculations for all the above
were
made with the Gaussian package of programs. 
















See
here the results of calculations made using the GAMESS and Dalton
computational chemistry packages. 

























My
Publications 













































TOC.html 





Last
modified 19 Nov 2008 