Insight into Global Reaction Mechanism of [C2, H4, O] System from ab Initio Calculations by the Scaled Hypersphere Search Method

2007 ◽  
Vol 111 (23) ◽  
pp. 5099-5110 ◽  
Author(s):  
Xia Yang ◽  
Satoshi Maeda ◽  
Koichi Ohno
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Search Method ◽  
Global Reaction ◽  
Insight Into

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

2019 ◽  
Vol 21 (14) ◽  
pp. 7330-7340 ◽  
Author(s):  
Francesca Nunzi ◽  
Diego Cesario ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Luiz F. Roncaratti ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
Halogen Bond ◽  
Noble Gas ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement ◽  
Insight Into

A weak halogen bond, together with charge transfer from a noble gas to Cl2, characterizes the intermolecular interaction between a noble gas atom and Cl2 in a collinear configuration.

Ab initio calculations on the reaction mechanism for the radical reaction CH3+ClO

2001 ◽  
Vol 3 (17) ◽  
pp. 3662-3666 ◽  
Author(s):  
Xiaoguo Zhou ◽  
Jiang Li ◽  
Xin Zhao ◽  
Yuan Tian ◽  
Liming Zhang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Radical Reaction

scholarly journals Insight into the Opto-electronic Properties of AgGas2 under Axial Strain via ab-initio Calculations

2021 ◽  
Vol 01 (01) ◽  
pp. 34-45
Author(s):  
Nazia Erum ◽  
Muhammad Azhar Iqbal ◽  
Sadia Sagar ◽  
Muhammad Nawaz
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Axial Strain ◽  
Insight Into

DIRECT DYNAMICS INVESTIGATION ON MECHANISM OF REACTION BETWEEN TRICHLORIDE AND H RADICAL

2006 ◽  
Vol 05 (01) ◽  
pp. 51-57 ◽  
Author(s):  
YAN QI ◽  
XIAO-FANG CHEN ◽  
KE-LI HAN
Keyword(s):  
Reaction Mechanism ◽  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
The Other ◽  
Dynamics Simulation ◽  
Direct Dynamics ◽  
Mechanism Of Reaction ◽  
Channel Transition ◽  
Cl Atom

Direct dynamics within the framework of DFT has been used to study the reaction between Boron trichloride and H radical. Two sets of trajectories amounting to a total of 40 were simulated for different collision sites and initial velocities. Two reactive channels have been found. One is a Cl atom abstraction channel and the other is a Cl atom elimination channel. The detailed mechanisms of both reactive channels were depicted by sampling trajectories. For the first channel, the reaction mechanism proposed by ab initio calculations was represented. For the second channel, transition state was mapped out after the dynamics simulation.

A quantitative insight into the ‘amphiphilicity’ of covalently-bonded halogens from ab initio calculations

2006 ◽  
Vol 766 (2-3) ◽  
pp. 119-124 ◽  
Author(s):  
Yun-Xiang Lu ◽  
Jian-Wei Zou ◽  
Yan-Hua Wang ◽  
Hua-Xin Zhang ◽  
Qing-Sen Yu ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Covalently Bonded ◽  
Insight Into
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