Singlet and triplet energy surfaces of NiH2

1983 ◽  
Vol 78 (9) ◽  
pp. 5682-5692 ◽  
Author(s):  
M. R. A. Blomberg ◽  
P. E. M. Siegbahn
Keyword(s):  
Triplet Energy ◽  
Energy Surfaces

Arene Hapticity in (C6H6)Cr(CO)n(n= 1−5) Complexes:  A DFT Study of Singlet and Triplet Energy Surfaces

2004 ◽  
Vol 23 (10) ◽  
pp. 2315-2325 ◽  
Author(s):  
Revital Cohen ◽  
Eric Weitz ◽  
Jan M. L. Martin ◽  
Mark A. Ratner
Keyword(s):  
Dft Study ◽  
Triplet Energy ◽  
Energy Surfaces

Triplet energy surfaces of one-way isomerizing olefins as studied by singlet oxygen luminescence technique

1988 ◽  
Vol 149 (2) ◽  
pp. 161-166 ◽  
Author(s):  
Tatsuo Arai ◽  
Takashi Karatsu ◽  
Masahiro Tsuchiya ◽  
Hirochika Sakuragi ◽  
Katsumi Tokumaru
Keyword(s):  
Singlet Oxygen ◽  
Triplet Energy ◽  
Energy Surfaces

DFT Study of the Spin-Forbidden Reaction of N2O with CO Catalysed by Y+ Ions

2017 ◽  
Vol 42 (1) ◽  
pp. 1-7
Author(s):  
Yongchun Tong ◽  
Qingyun Wang ◽  
Xinjian Xu ◽  
Yongcheng Wang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Basis Sets ◽  
Intrinsic Reaction Coordinate ◽  
Effective Core Potential ◽  
Triplet Energy ◽  
Core Potential ◽  
Metal Atoms ◽  
Cyclic Reaction ◽  
Energy Surfaces

The mechanism of the cyclic reaction N2O(X1Σ+) + CO(1Σ+) → N2(X1Σg+) + CO2(1Σg+) catalysed by Y+ ions has been investigated on both singlet and triplet potential energy surfaces. The reactions were investigated by means of the relativistic effective core potential together with the Stuttgart basis sets on Y and the UB3LYP/6-311G** level of theory on non-metal atoms. The crossings involved between the singlet and triplet energy surfaces have been investigated by means of the intrinsic reaction coordinate approach used by Yoshizawa et al. Furthermore, both steps of the reaction are exothermic and the overall reaction is exothermic by 361.12 kJ mol−1.

Factors distinguishing one-way and two-way photoisomerization of aromatic olefins. Effects of substituents on triplet energy surfaces of 8-fluoranthenylethylenes

1989 ◽  
Vol 162 (3) ◽  
pp. 211-216 ◽  
Author(s):  
Hideo Furuuchi ◽  
Tatsuo Arai ◽  
Yasunao Kuriyama ◽  
Hirochika Sakuragi ◽  
Katsumi Tokumaru
Keyword(s):  
Triplet Energy ◽  
Energy Surfaces

Ab initio calculations on the singlet and triplet energy surfaces for CsiH2

1983 ◽  
Vol 95 (3) ◽  
pp. 232-234 ◽  
Author(s):  
A.C. Hopkinson ◽  
M.H. Lien ◽  
L.G. Csizmadia
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Triplet Energy ◽  
Energy Surfaces

Use of fractals to describe microstructures of porous thick-film platinum electrodes

1992 ◽  
Vol 50 (1) ◽  
pp. 314-315
Author(s):  
Steven D. Toteda
Keyword(s):  
Fractal Dimension ◽  
Power Plants ◽  
Electrical Response ◽  
Cubic Phase ◽  
Platinum Electrodes ◽  
Fine Grained ◽  
Impedance Response ◽  
Platinum Particles ◽  
Energy Surfaces ◽  
Highly Porous

Zirconia oxygen sensors, in such applications as power plants and automobiles, generally utilize platinum electrodes for the catalytic reaction of dissociating O2 at the surface. The microstructure of the platinum electrode defines the resulting electrical response. The electrode must be porous enough to allow the oxygen to reach the zirconia surface while still remaining electrically continuous. At low sintering temperatures, the platinum is highly porous and fine grained. The platinum particles sinter together as the firing temperatures are increased. As the sintering temperatures are raised even further, the surface of the platinum begins to facet with lower energy surfaces. These microstructural changes can be seen in Figures 1 and 2, but the goal of the work is to characterize the microstructure by its fractal dimension and then relate the fractal dimension to the electrical response. The sensors were fabricated from zirconia powder stabilized in the cubic phase with 8 mol% percent yttria. Each substrate was sintered for 14 hours at 1200°C. The resulting zirconia pellets, 13mm in diameter and 2mm in thickness, were roughly 97 to 98 percent of theoretical density. The Engelhard #6082 platinum paste was applied to the zirconia disks after they were mechanically polished ( diamond). The electrodes were then sintered at temperatures ranging from 600°C to 1000°C. Each sensor was tested to determine the impedance response from 1Hz to 5,000Hz. These frequencies correspond to the electrode at the test temperature of 600°C.

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