Sensitivity of Exchange‐Reaction Probabilities to the Potential‐Energy Surface

1963 ◽  
Vol 39 (11) ◽  
pp. 3112-3117 ◽  
Author(s):  
Frederick T. Wall ◽  
Richard N. Porter
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Exchange Reaction ◽  
Energy Surface

scholarly journals Reaction Path Description and Internal-Mode Dynamics of Molecular Rearrangement in HO2

1991 ◽  
Vol 11 (3-4) ◽  
pp. 199-203 ◽  
Author(s):  
Ch. Zuhrt ◽  
L. Zülicke ◽  
F. Schneider ◽  
X. Chapuisat
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Surface Topography ◽  
Exchange Reaction ◽  
Energy Surface ◽  
Reaction Path ◽  
Theoretical Models ◽  
Internal Mode ◽  
Molecular Rearrangement

After brief general remarks and definitions for the reaction path concept in view of formulating physically transparent and computationally feasible theoretical models, the HO2 system is studied for both the bimolecular exchange reaction and the intramolecular H transfer (isomerization). The analysis includes potential energy surface topography, reaction profiles and internal-mode dynamics.

scholarly journals Quantal study of the exchange reaction for N+N2 using an ab initio potential energy surface

2003 ◽  
Vol 118 (5) ◽  
pp. 2186-2189 ◽  
Author(s):  
Dunyou Wang ◽  
James R. Stallcop ◽  
Winifred M. Huo ◽  
Christopher E. Dateo ◽  
David W. Schwenke ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Exchange Reaction ◽  
Energy Surface

INVESTIGATION OF THE EXCHANGE REACTION H + H′S → HS + H′ ON THE 1A′ STATE POTENTIAL ENERGY SURFACE

2013 ◽  
Vol 12 (04) ◽  
pp. 1350030
Author(s):  
LIN-BO JI ◽  
TING-XIAN XIE ◽  
HONG-YAN WANG
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surface ◽  
Exchange Reaction ◽  
Dihedral Angle ◽  
Cross Sections ◽  
Energy Surface ◽  
Distribution Functions ◽  
Time Dependent ◽  
Angle Distribution

The quantum time dependent wave packet (TDWP) and quasiclassical trajectory (QCT) calculations were carried out to study the exchange reaction H(2S) + H′S(2Π) → HS(2Π) + H′(2S) on the 1A′ potential energy surface (PES). The integral cross sections of the H + H′S (v = j = 0) → HS + H′ reaction calculated by the two methods were presented. The results reveal that the integral cross sections (ICS) decrease with the collision energy increasing. The result of the QCT calculations is reasonably consistent with the time-dependent wave packet. Moreover, the differential cross sections (DCS) were calculated by the QCT method at the four different collision energies, which display a forward–backward symmetry. A long-lifetime H2S intermediate complex of the exchange reaction was found according to the trajectories. In the stereodynamics investigation, the polar and dihedral angle distribution functions were calculated, which have the distinct oscillations. The oscillations could be attributed to the deep well on the 1A′ PES. However, based on the polar-angle and dihedral angle distribution functions, it could be predicted that the main product rotational angular momentum preferentially point to the positive or negative direction of y-axes.

THE RATE CONSTANT OF THE O(3P) + HCl → OH + Cl REACTION WITHIN QUANTUM INSTANTON APPROXIMATION

2012 ◽  
Vol 11 (01) ◽  
pp. 143-153 ◽  
Author(s):  
MARCIN BUCHOWIECKI
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Temperature Dependence ◽  
Exchange Reaction ◽  
Rate Constant ◽  
Present Method ◽  
Hydrogen Exchange ◽  
Energy Surface ◽  
Arrhenius Plot ◽  
Quantum Instanton

Temperature dependence of the rate constant of the O (3 P ) + HCl → OH + Cl reaction was calculated for 200–700 K range within the quantum instanton approximation using the 3A″ potential energy surface. Curvature of the Arrhenius plot arising from quantum effects in the hydrogen exchange reaction was observed. Results of the present method were found to significantly improve upon those obtained within the ICVT/μOMT method. The errors pertaining to the present method were estimated.

Sign in / Sign up

Export Citation Format

Share Document