THE WATER�CARBON MONOXIDE DIMER: NEW INFRARED SPECTRA, AB INITIO ENERGY LEVEL CALCULATIONS, AND A CURIOUS INTERMOLECULAR MODE

2019 ◽  
Author(s):  
Nasser Moazzen-Ahmadi ◽  
Bob McKellar ◽  
Koorosh Esteki ◽  
A. Barclay
Keyword(s):  
Carbon Monoxide ◽  
Energy Level ◽  
Ab Initio ◽  
Infrared Spectra

scholarly journals The water–carbon monoxide dimer: new infrared spectra, ab initio rovibrational energy level calculations, and an interesting in-termolecular mode

2019 ◽  
Vol 21 (27) ◽  
pp. 14911-14922 ◽  
Author(s):  
A. J. Barclay ◽  
A. van der Avoird ◽  
A. R. W. McKellar ◽  
N. Moazzen-Ahmadi
Keyword(s):  
Carbon Monoxide ◽  
Energy Level ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Potential Surface ◽  
Bound State ◽  
Intermolecular Potential ◽  
High Level

Bound state rovibrational energy level calculations using a high-level intermolecular potential surface are reported for H2O–CO and D2O–CO.

Infrared spectra of carbon monoxide on platinum, iridium and copper ; comparison of flat and rough surfaces

1981 ◽  
Vol 78 ◽  
pp. 927-932 ◽  
Author(s):  
F.J.C.M. Toolenaar ◽  
G.J. van der Poort ◽  
F. Stoop ◽  
V. Ponec
Keyword(s):  
Carbon Monoxide ◽  
Infrared Spectra ◽  
Rough Surfaces

Asymetrical Dimer - allyl-palladiu Complexes II. Data from Infrared Spectra and Chemical Behaviour

2008 ◽  
Vol 59 (7) ◽  
Author(s):  
Maria Maganu ◽  
Filip Chiraleu ◽  
Constantin Draghici ◽  
Gheorghe Mihai
Keyword(s):  
Carbon Monoxide ◽  
Nmr Spectroscopy ◽  
1H Nmr ◽  
Infrared Spectra ◽  
Analytical Methods ◽  
1H Nmr Spectroscopy ◽  
Chemical Behaviour ◽  
The Asymmetry ◽  
Pd Complexes

The previous data obtained by 1H-NMR spectroscopy established the existence of an asymmetry of the bond between Pd and p-allylic groups, even in the p-allyl-Pd complexes dimers which are considered usually symmetric dimers. The asymmetry of the bond depends by the substitutes of the allylic group. Other analytical methods were investigated for additional proof of the obtained results. Thus, this paper discusses how this asymmetry would be reflected in the infrared spectra and in the reaction of the complexes with carbon monoxide.

scholarly journals An ab initio intermolecular potential for the carbon monoxide dimer (CO)2

1990 ◽  
Vol 92 (12) ◽  
pp. 7498-7504 ◽  
Author(s):  
A. van der Pol ◽  
A. van der Avoird ◽  
P. E. S. Wormer
Keyword(s):  
Carbon Monoxide ◽  
Ab Initio ◽  
Intermolecular Potential

Large- Scale ab initio Simulations of Fe-doped SrTiO3 Perovskites

2002 ◽  
Vol 731 ◽  
Author(s):  
R.A. Evarestov ◽  
R.I. Eglitis ◽  
S. Piskunov ◽  
E. A. Kotomin ◽  
G. Borstel
Keyword(s):  
Energy Level ◽  
Ab Initio ◽  
High Spin ◽  
Spin State ◽  
Large Scale ◽  
Covalent Bonding ◽  
Hartree Fock ◽  
Ab Initio Simulations ◽  
Displacement Mode ◽  
Jahn Teller

AbstractUsing the Unrestricted Hartree-Fock method and supercells containing up to 160 atoms, we calculated the energy level positions in the gap and atomic geometry for the Fe4+ impurity substituting for a host Ti atom in SrTiO3. In agreement with experiment, the high spin (S=2) state is much lower in energy than the zero-spin state. The energy level positions strongly depend on the asymmetric displacement mode of the six nearest O ions which is a combination of the Jahn-Teller and breathing modes. A considerable covalent bonding between the Fe ion and four nearest O ions takes place.

Infrared spectra of the C[sub 2]H[sub 2]–HCl complexes: An experimental and ab initio study

2000 ◽  
Vol 113 (12) ◽  
pp. 4876 ◽  
Author(s):  
P. Çarçabal ◽  
M. Broquier ◽  
M. Chevalier ◽  
A. Picard-Bersellini ◽  
V. Brenner ◽  
...  
Keyword(s):  
Ab Initio ◽  
Infrared Spectra ◽  
Ab Initio Study
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