Ab Initio calculations applied to problems in metal ion chemistry

1996 ◽  
pp. 47-87 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Stephen R. Langhoff ◽  
Harry Partridge
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Metal Ion ◽  
Ion Chemistry

Theoretical Studies on the Effect of N-Substitution on the Hydrogen Bonds of Metal Ion/Water/Amide Complexes

1984 ◽  
Vol 39 (7) ◽  
pp. 686-691
Author(s):  
Kritsana P. Sagarik ◽  
Bernd M. Rode
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Metal Ions ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Metal Ion ◽  
Basis Set ◽  
Theoretical Studies ◽  
Backbone Atoms ◽  
Atomic Populations

The effect of N-substitution on the hydrogen bonds of metal ion/water/amide complexes is studied on Li+/N-methylformamide-water as an example. Using the energies and Mulliken atomic populations derived from ab initio calculations with minimal GLO basis set, the Li+/Nmethyl formamide-water and Li+/formamide-water complexes are compared. The transference of the effect of metal ions along the molecular structure seems to have a profound relationship to the bond polarizabilities of the backbone atoms. This can be discussed qualitatively in terms of changes in the Mulliken atomic publications.

scholarly journals Positive Ion Chemistry of SiH4/GeF4 Gaseous Mixtures Studied by Ion Trap Mass Spectrometry and Ab Initio Calculations

2011 ◽  
Vol 17 (3) ◽  
pp. 197-206
Author(s):  
Lorenza Operti ◽  
Roberto Rabezzana ◽  
Francesca Turco ◽  
Stefano Borocci ◽  
Maria Giordani ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ion Trap ◽  
Ion Trap Mass Spectrometry ◽  
Ion Chemistry ◽  
Gaseous Mixtures ◽  
Positive Ion

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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