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

scholarly journals DFT Study on Adsorption of Acetone and Toluene on Silicene

2020 ◽  
Vol 36 (1) ◽  
Author(s):  
Pham Trong Lam ◽  
Ta Thi Luong ◽  
Vo Van On ◽  
An Dinh Van
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adsorption Mechanism ◽  
Simulation Method ◽  
Dft Study ◽  
Gap Opening ◽  
Energy Surfaces ◽  
And Diffusion

In this work, we investigated the adsorption mechanism of acetone and toluene on the surface of silicene by the quantum simulation method. The images of the potential energy surfaces for different positions of the adsorbate on the silicene surface were explored by Computational DFT-based Nanoscope tool for determination of the most stable configurations and diffusion possibilities. The charge transfer in order of 0.2 – 0.3 electrons and the tunneling gap opening of 18 – 23 meV due to acetone and toluene, respectively, suggest that silicene is considerably sensitive with these VOCs and can be used as the material in the fabrication of reusable VOC sensors.

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.

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
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