Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity

2016 ◽  
Vol 45 (13) ◽  
pp. 3621-3640 ◽  
Author(s):  
Bin Jiang ◽  
Minghui Yang ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Metal Surfaces ◽  
Dissociative Chemisorption ◽  
Quantum Dynamical ◽  
Transition Metal Surfaces ◽  
Energy Surfaces

Recent advances in quantum dynamical characterization of polyatomic dissociative chemisorption on accurate global potential energy surfaces are critically reviewed.

Exact state-to-state quantum dynamics of the F+HD→HF(v′=2)+D reaction on model potential energy surfaces

2008 ◽  
Vol 129 (6) ◽  
pp. 064303 ◽  
Author(s):  
Dario De Fazio ◽  
Vincenzo Aquilanti ◽  
Simonetta Cavalli ◽  
Antonio Aguilar ◽  
Josep M. Lucas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Model Potential ◽  
Energy Surfaces

scholarly journals Correction: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

2019 ◽  
Vol 21 (15) ◽  
pp. 8179-8179
Author(s):  
Linyao Zhang ◽  
Donald G. Truhlar ◽  
Shaozeng Sun
Keyword(s):  
Potential Energy ◽  
Electronic Spectrum ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Energy Surfaces ◽  
Phys Chem Chem Phys

Correction for ‘Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol’ by Linyao Zhang et al., Phys. Chem. Chem. Phys., 2018, 20, 28144–28154.

scholarly journals Spin‐Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces

2020 ◽  
Vol 26 (14) ◽  
pp. 3080-3089 ◽  
Author(s):  
Damiano Ricciarelli ◽  
Leonardo Belpassi ◽  
Jeremy N. Harvey ◽  
Paola Belanzoni
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

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.

Sign in / Sign up

Export Citation Format

Share Document