Quantum dynamical study of the electronic nonadiabaticity in the D + DBr → Br(Br*) + D2 reaction on new diabatic potential energy surfaces

2012 ◽  
Vol 137 (19) ◽  
pp. 194305 ◽  
Author(s):  
Ai-Jie Zhang ◽  
Pei-Yu Zhang ◽  
Tian-Shu Chu ◽  
Ke-Li Han ◽  
Guo-Zhong He
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamical Study ◽  
Quantum Dynamical ◽  
Energy Surfaces

scholarly journals Quantum dynamical study of the O(D1)+HCl reaction employing three electronic state potential energy surfaces

2008 ◽  
Vol 128 (1) ◽  
pp. 014308 ◽  
Author(s):  
Huan Yang ◽  
Ke-Li Han ◽  
Shinkoh Nanbu ◽  
Hiroki Nakamura ◽  
Gabriel G. Balint-Kurti ◽  
...  
Keyword(s):  
Potential Energy ◽  
Electronic State ◽  
Potential Energy Surfaces ◽  
Dynamical Study ◽  
Quantum Dynamical ◽  
State Potential ◽  
Energy Surfaces

scholarly journals Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N + NO ↔ O + N2 and N2 + O → 2N + O reactions

2020 ◽  
Vol 22 (33) ◽  
pp. 18488-18498 ◽  
Author(s):  
Debasish Koner ◽  
Juan Carlos San Vicente Veliz ◽  
Raymond J. Bemish ◽  
Markus Meuwly
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Vibrational Relaxation ◽  
Potential Energy Surfaces ◽  
Reproducing Kernel ◽  
Energy Surface ◽  
Ground States ◽  
Triplet States ◽  
Dynamical Study ◽  
Energy Surfaces

Reproducing kernel-based potential energy surface based on MRCI+Q/aug-cc-pVTZ energies for the triplet states of N2O and quasiclassical dynamical study for the reaction, dissociation and vibrational relaxation.

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.

scholarly journals Photodesorption of water from rutile(110): ab initio calculation of five-dimensional potential energy surfaces of ground and excited electronic states and wave packet studies

2015 ◽  
Vol 17 (1) ◽  
pp. 268-275 ◽  
Author(s):  
Jan Mitschker ◽  
Thorsten Klüner
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Ab Initio ◽  
Excited States ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Excited Electronic States ◽  
Quantum Dynamical ◽  
Energy Surfaces

Based on five-dimensional potential energy surfaces for ground and excited states, quantum dynamical studies on the water–rutile system are performed.

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