Nonadiabatic quantum dynamics calculations of transition state spectroscopy of I + HI and I + DI reactions: the existence of long life vibrational bonding resonances

2017 ◽  
Vol 19 (43) ◽  
pp. 29125-29133 ◽  
Author(s):  
Toshiyuki Takayanagi
Keyword(s):  
Transition State ◽  
Quantum Dynamics ◽  
Long Life

Nonadiabatic quantum dynamics calculations were performed to understand the transition state spectroscopy of I + HI and I + DI reactions.

COMPARATIVE STUDY OF REACTION RATE CONSTANTS FOR THE NH3 + H → NH2 + H2 REACTION WITH GLOBE DYNAMICS AND TRANSITION STATE THEORIES

2009 ◽  
Vol 08 (06) ◽  
pp. 1227-1233 ◽  
Author(s):  
JU LIPING ◽  
LU RUIFENG
Keyword(s):  
Transition State ◽  
Cross Sections ◽  
Rate Constants ◽  
Quantum Dynamics ◽  
Classical Trajectory ◽  
State Theory ◽  
Title Reaction ◽  
Reaction Rate Constants ◽  
Barrier Type ◽  
Good Agreement

The nine-dimension quasi-classical trajectory (QCT) calculations have been carried out for the title reaction with a global potential energy surface (PES) constructed by Corchado and Espinosa-García (J Chem Phys106:4013, 1997). The detailed dynamics calculations cover the specific collision energies falling in the range of 0.62–3.04 eV, which are sufficient to fit the calculated reactive cross-sections into a barrier-type excitation function and to obtain the thermal rate constants. The present QCT rate constants are in good agreement with the recent quantum dynamics (QD) results, both of which are much lower than that of the previous variational transition state theory (VTST).

Quantum dynamics of the F+H2 reaction: Resonance models, and energy and flux distributions in the transition state

1978 ◽  
Vol 69 (8) ◽  
pp. 3746-3755 ◽  
Author(s):  
Susan L. Latham ◽  
Joe F. McNutt ◽  
Robert E. Wyatt ◽  
Michael J. Redmon
Keyword(s):  
Transition State ◽  
Quantum Dynamics ◽  
Reaction Resonance

New ab initio potential surfaces and three-dimensional quantum dynamics for transition state spectroscopy in ozone photodissociation

1992 ◽  
Vol 191 (6) ◽  
pp. 515-520 ◽  
Author(s):  
Koichi Yamashita ◽  
Keiji Morokuma ◽  
Frederic Le Quéré ◽  
Claude Leforestier
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Three Dimensional ◽  
Potential Surfaces

Probing the transition state by time-dependent quantum dynamics

1991 ◽  
Vol 251-252 ◽  
pp. 935-941 ◽  
Author(s):  
X.Y. Chang ◽  
S. Holloway
Keyword(s):  
Transition State ◽  
Quantum Dynamics ◽  
Time Dependent

scholarly journals Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

2009 ◽  
Vol 113 (16) ◽  
pp. 4468-4478 ◽  
Author(s):  
Stefan Andersson ◽  
Gunnar Nyman ◽  
Andri Arnaldsson ◽  
Uwe Manthe ◽  
Hannes Jónsson
Keyword(s):  
Transition State ◽  
Quantum Dynamics ◽  
Transition State Theory ◽  
State Theory ◽  
Quantum Transition

Quantum dynamics analysis of transition-state spectrum for the SH + H2S → H2S + SH reaction

2020 ◽  
Vol 22 (35) ◽  
pp. 19845-19854
Author(s):  
Toshiyuki Takayanagi
Keyword(s):  
Hydrogen Atom ◽  
Transition State ◽  
Quantum Dynamics ◽  
Transfer Reaction ◽  
Hydrogen Atom Transfer ◽  
Dynamics Analysis ◽  
Atom Transfer

Quantum dynamics calculations were performed to understand transition-state spectroscopy of the SH + H2S hydrogen atom transfer reaction.

Probing the transition state by time-dependent quantum dynamics

1991 ◽  
Vol 251-252 ◽  
pp. A368-A369
Author(s):  
X.Y. Chang ◽  
S. Holloway
Keyword(s):  
Transition State ◽  
Quantum Dynamics ◽  
Time Dependent
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