Activation of C2H6and C3H8by Gas-Phase Mo+:  Potential Energy Surfaces and Reaction Mechanisms

2007 ◽  
Vol 26 (23) ◽  
pp. 5486-5500 ◽  
Author(s):  
P. B. Armentrout
Keyword(s):  
Potential Energy ◽  
Gas Phase ◽  
Reaction Mechanisms ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Activation of C2H6by Gas-Phase Ta+: Potential Energy Surfaces, Spin−Orbit Coupling, Spin-Inversion Probabilities, and Reaction Mechanisms

2009 ◽  
Vol 28 (21) ◽  
pp. 6160-6170 ◽  
Author(s):  
Ling-Ling Lv ◽  
Yong-Cheng Wang ◽  
Zhi-Yuan Geng ◽  
Yu-Bing Si ◽  
Qiang Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Gas Phase ◽  
Reaction Mechanisms ◽  
Potential Energy Surfaces ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Energy Surfaces ◽  
Spin Inversion

CHEMICAL REACTIONS IN THE O(1D) + HCl SYSTEM III.

2002 ◽  
Vol 01 (02) ◽  
pp. 285-293 ◽  
Author(s):  
HIDEYUKI KAMISAKA ◽  
HIROKI NAKAMURA ◽  
SHINKOH NANBU ◽  
MUTSUMI AOYAGI ◽  
WENSHENG BIAN ◽  
...  
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Chemical Reactions ◽  
Reaction Mechanisms ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Total Angular Momentum ◽  
Nonadiabatic Transitions ◽  
Angular Momentum Quantum Number ◽  
Energy Surfaces

Using the accurate global potential energy surfaces for the 11A′′ and 21A′ states reported in the previous sister Paper I, detailed quantum dynamics calculations are performed for these adiabatic surfaces separately for J = 0 (J: total angular momentum quantum number). In addition to the significant overall contributions of these states to the title reactions reported in the second Paper II of this series, quantum dynamics on these excited potential energy surfaces (PES) are clarified in terms of the PES topographies, which are quite different from that of the ground PES. The reaction mechanisms are found to be strongly selective and nicely explained as vibrationally nonadiabatic transitions in the vicinity of potential ridge.

ChemInform Abstract: Synthesis of β-Lactams from Fluoroketenes and Imines: Ab initio Potential Energy Surfaces in Gas Phase and in Solution.

ChemInform ◽  
2010 ◽  
Vol 27 (40) ◽  
pp. no-no
Author(s):  
R. LOPEZ ◽  
M. F. RUIZ-LOPEZ ◽  
D. RINALDI ◽  
J. A. SORDO ◽  
T. L. SORDO
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Gas Phase ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Quantum state-to-state study for (H−(D−),HD) collisions on two potential energy surfaces

2019 ◽  
Vol 21 (13) ◽  
pp. 7196-7207 ◽  
Author(s):  
Xiaohu He ◽  
Wenliang Li ◽  
Huiyan Meng ◽  
Chuanliang Li ◽  
Guqing Guo ◽  
...  
Keyword(s):  
Potential Energy ◽  
Quantum State ◽  
Reaction Mechanisms ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Exact Quantum ◽  
State Study ◽  
Energy Surfaces

Revealing the reaction mechanisms of the H−/D− + HD reaction – an exact quantum dynamics study on two potential energy surfaces.

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