The infrared spectrum of the nitric oxide dimer cation: Problems for density functional theory and a muddled relationship to experiment

1999 ◽  
Vol 111 (6) ◽  
pp. 2532-2541 ◽  
Author(s):  
Yaoming Xie ◽  
Henry F. Schaefer ◽  
Xiao-Yuan Fu ◽  
Ruo-Zhuang Liu
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Infrared Spectrum ◽  
Density Functional ◽  
Functional Theory ◽  
Nitric Oxide Dimer

Interaction of Nitric Oxide and Nitric Oxide Dimer with Silver Clusters

2005 ◽  
Vol 1 (4) ◽  
pp. 253-258 ◽  
Author(s):  
V.E. Matulis ◽  
O.A. Ivashkevich ◽  
V.S. Gurin
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Cluster Model ◽  
Density Functional ◽  
Bond Formation ◽  
Silver Cluster ◽  
Silver Clusters ◽  
Functional Theory ◽  
Nitric Oxide Dimer

Study of interaction of NO and (NO)2 molecules with silver clusters has been carried out using the hybrid method S2LYP based on density functional theory (DFT). The role of cluster charge and site of adsorption on N–O stretch frequency, adsorption energy and geometry has been investigated. Four cluster models of different size have been used for simulation of (NO)2 adsorption on Ag{111} surface. The pronounced effect of N–N bond shortening in comparison with gaseous (NO)2 has been found due to adsorption of (NO)2 on silver cluster. This phenomenon is important as possible pathway of N–N bond formation in catalytic fragmentation of NO molecule. The calculations showed that the silver octamer is the best candidate for simulation of formation and fragmentation of (NO)2 on Ag{111} surface within the cluster model.

Density Functional Theory Molecular Cluster Study of Copper Interaction with Nitric Oxide Dimer in Cu−ZSM-5 Catalysts

2007 ◽  
Vol 111 (7) ◽  
pp. 3080-3089 ◽  
Author(s):  
Ivan I. Zakharov ◽  
Zinfer R. Ismagilov ◽  
Sergey Ph. Ruzankin ◽  
Vladimir F. Anufrienko ◽  
Svetlana A. Yashnik ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Cluster ◽  
Functional Theory ◽  
Nitric Oxide Dimer

A flat-lying dimer as a key intermediate in NO reduction on Cu(100)

2021 ◽  
Author(s):  
Kenta Kuroishi ◽  
Muhammad Rifqi Al Fauzan ◽  
Ngoc Thanh Pham ◽  
Yuelin Wang ◽  
Yuji Hamamoto ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Scanning Tunneling Microscope ◽  
Density Functional ◽  
No Reduction ◽  
Density Functional Theory Calculations ◽  
Scanning Tunneling ◽  
Functional Theory ◽  
Tunneling Microscope ◽  
Electron Energy Loss

The reaction of nitric oxide (NO) on Cu(100) is studied by scanning tunneling microscope, electron energy loss spectroscopy and density functional theory calculations. The NO molecules adsorb mainly as monomers...

Research Optical Characteristics of H2S Molecule Adsorption on Agn (n=2,4,6) Clusters

2013 ◽  
Vol 321-324 ◽  
pp. 499-502
Author(s):  
Hong Zhou ◽  
Jun Feng Wang ◽  
Jun Qing Wen ◽  
Wei Bin Cheng ◽  
Jun Fei Wang
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectrum ◽  
Density Functional ◽  
Global Minimum ◽  
Electronic States ◽  
Binding Energies ◽  
Optical Characteristics ◽  
Functional Theory ◽  
Calculation Results ◽  
Planar Geometries

Density-functional theory has been used to calculate the energetically global-minimum geometries and electronic states of AgnH2S (n=2, 4, 6) clusters. The lowest-energy structures of Ag2, Ag4, Ag6, Ag2H2S, Ag4H2S and Ag6H2S clusters were obtained, respectively. The calculation results show that the lowest-energy structures of Ag2, Ag4and Ag6clusters are planar geometries. The binding energies of Agn(n=2, 4, 6) clusters are gradually increasing in our calculations. Compare the infrared spectrum peaks of Ag4cluster with that of Ag6cluster, which show that the peaks shift to shortwave. After adsorption, we found that the peaks shift to shortwave by comparison.

scholarly journals Insight into Trimeric Formation of Nitric Oxide on Cu(111): A Density Functional Theory Study

2020 ◽  
Vol 124 (5) ◽  
pp. 2968-2977 ◽  
Author(s):  
Thanh Ngoc Pham ◽  
Yuji Hamamoto ◽  
Kouji Inagaki ◽  
Do Ngoc Son ◽  
Ikutaro Hamada ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Insight Into

scholarly journals Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations

2013 ◽  
Vol 2013 ◽  
pp. 1-14 ◽  
Author(s):  
Ottman Belaidi ◽  
Tewfik Bouchaour ◽  
Ulrich Maschke
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectrum ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Geometry ◽  
Electron Diffraction Data ◽  
Functional Theory ◽  
Infrared Intensities ◽  
The Fourier Transform ◽  
Optimized Geometries

The Fourier transform infrared spectra (FTIR) of 2-ethylhexyl acrylate have been measured in liquid phase. The molecular geometry, vibrational frequencies, and infrared intensities have been calculated by using density functional theory. We found two local minima representing s-cis and s-trans conformations for 2-ethylhexyl acrylate molecule. The optimized geometries at DFT//B3LYP/6-311+ are in good agreement with electron diffraction data of methyl acrylate for the acrylic group. The two conformers were used for the interpretation of the experimental infrared spectrum of title compound. PED calculations are represented for a more complete and concise assignment. There is one band in the infrared spectrum at 1646 cm−1 that definitely indicates the conformer with s-trans arrangement of acrylic moiety to be present or not in the liquid 2-ethylhexyl acrylate.

PLANE-WAVE PSEUDOPOTENTIAL DENSITY FUNCTIONAL THEORY PERIODIC SLAB CALCULATIONS OF NO ADSORPTION ON Ag(001) SURFACE

2010 ◽  
Vol 09 (04) ◽  
pp. 701-709
Author(s):  
H. AGHAIE ◽  
M. R. GHOLAMI ◽  
F. KHAZALI ◽  
K. ZARE ◽  
M. MONAJJEMI ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Plane Wave ◽  
Density Functional ◽  
Hollow Site ◽  
Generalized Gradient ◽  
No Adsorption ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Generalized Gradient Approximation

Plane-wave pseudopotential density functional theory (DFT) periodic slab calculations were performed using the generalized gradient approximation (GGA) to investigate the adsorption of nitric oxide (NO) on the (001) surface of Ag . We examined three different adsorption sites perpendicular with respect to the surface and a position that the axis of NO molecule was tilted from the upright. The adsorption of NO in the fourfold hollow site was favored, with a binding energy of 45.47 kJ/mol.

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