Time dependent three‐dimensional body frame quantal wave packet treatment of the H+H2 exchange reaction on the Liu–Siegbahn–Truhlar–Horowitz (LSTH) surface

1989 ◽  
Vol 90 (10) ◽  
pp. 5882-5884 ◽  
Author(s):  
Daniel Neuhauser ◽  
Michael Baer ◽  
Richard S. Judson ◽  
Donald J. Kouri
Keyword(s):  
Wave Packet ◽  
Exchange Reaction ◽  
Three Dimensional ◽  
Time Dependent ◽  
Body Frame

Time-Dependent Wave Packet Study of the O + O2(v= 0,j= 0) Exchange Reaction†

2003 ◽  
Vol 107 (37) ◽  
pp. 7215-7219 ◽  
Author(s):  
Ka-Lo Yeh ◽  
Daiqian Xie ◽  
Dong H. Zhang ◽  
Soo-Y Lee ◽  
Reinhard Schinke
Keyword(s):  
Wave Packet ◽  
Exchange Reaction ◽  
Time Dependent

Exact three-dimensional time-dependent wave packet calculations on the Connection Machine

1993 ◽  
Vol 84 (4-5) ◽  
pp. 335-342 ◽  
Author(s):  
David Chasman ◽  
Robert J. Silbey ◽  
Michael D'Mello
Keyword(s):  
Wave Packet ◽  
Three Dimensional ◽  
Time Dependent ◽  
Connection Machine

Three-dimensional time-dependent wave-packet calculations of OBrO absorption spectra

2005 ◽  
Vol 123 (6) ◽  
pp. 064316 ◽  
Author(s):  
Kai-Jun Yuan ◽  
Zhigang Sun ◽  
Shu-Lin Cong ◽  
Nanquan Lou
Keyword(s):  
Wave Packet ◽  
Absorption Spectra ◽  
Three Dimensional ◽  
Time Dependent

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.

Sign in / Sign up

Export Citation Format

Share Document