Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark: HCN→CNH isomerization

2004 ◽  
Vol 121 (2) ◽  
pp. 644-654 ◽  
Author(s):  
B. Lasorne ◽  
F. Gatti ◽  
E. Baloitcha ◽  
H.-D. Meyer ◽  
M. Desouter-Lecomte
Keyword(s):  
Wave Packet ◽  
Transition State ◽  
State Wave

Well converged quantum rate constants for the H2+ OH → H2O + H reaction via transition state wave packet

2018 ◽  
Vol 149 (6) ◽  
pp. 064303 ◽  
Author(s):  
Peng Sun ◽  
Zhaojun Zhang ◽  
Jun Chen ◽  
Shu Liu ◽  
Dong H. Zhang
Keyword(s):  
Wave Packet ◽  
Transition State ◽  
Rate Constants ◽  
State Wave

Transition state wave packet study of hydrogen diffusion on Cu(100) surface

1999 ◽  
Vol 111 (13) ◽  
pp. 5741-5753 ◽  
Author(s):  
Dong H. Zhang ◽  
John C. Light ◽  
Soo-Y. Lee
Keyword(s):  
Wave Packet ◽  
Transition State ◽  
Hydrogen Diffusion ◽  
State Wave

A transition state wave packet study of the H+CH4 reaction

2007 ◽  
Vol 127 (23) ◽  
pp. 234313 ◽  
Author(s):  
Liling Zhang ◽  
Yunpeng Lu ◽  
Soo-Y. Lee ◽  
Dong H. Zhang
Keyword(s):  
Wave Packet ◽  
Transition State ◽  
State Wave

Diffusion of a hydrogen atom on the Pd(111) surface: quantum transition state wave packet approach

2003 ◽  
Vol 547 (1-2) ◽  
pp. 149-156 ◽  
Author(s):  
I. Nikitin ◽  
W. Dong ◽  
H.F. Busnengo ◽  
A. Salin
Keyword(s):  
Hydrogen Atom ◽  
Wave Packet ◽  
Transition State ◽  
Quantum Transition ◽  
State Wave

Franck–Condon simulations of transition-state spectra for the OH + H2O and OD + D2O reactions

2020 ◽  
Vol 22 (36) ◽  
pp. 20685-20692
Author(s):  
Yutaro Sugiura ◽  
Toshiyuki Takayanagi
Keyword(s):  
Wave Packet ◽  
Transition State ◽  
Hydrogen Exchange ◽  
Exchange Reactions ◽  
Reduced Dimensions ◽  
Quantum Wave ◽  
Franck Condon ◽  
Measured Transition

Quantum wave packet calculations in reduced dimensions were performed to analyze the experimentally measured transition-state spectra of the OH + H2O and OD + D2O hydrogen exchange reactions.

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