Time-Dependent Wave Packet Studies on the Cl + HCl Hydrogen Exchange Reaction

2006 ◽  
Vol 110 (18) ◽  
pp. 5978-5981 ◽  
Author(s):  
Gé W. M. Vissers ◽  
Anne B. McCoy
Keyword(s):  
Wave Packet ◽  
Exchange Reaction ◽  
Hydrogen Exchange ◽  
Time Dependent

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

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.

scholarly journals Time-dependent quantum mechanical wave packet dynamics

2021 ◽  
Author(s):  
Narayanasami Sathyamurthy ◽  
Susanta Mahapatra
Keyword(s):  
Wave Packet ◽  
Exchange Reaction ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Mechanical Wave ◽  
Model Study ◽  
Wave Packet Dynamics ◽  
Quantum Mechanical Wave Packet

Starting from a model study of the collinear (H, H2) exchange reaction in 1959, the time-dependent quantum mechanical wave packet (TDQMWP) method has come a long way in dealing with systems as large as Cl + CH4.

Time-dependent wave-packet approach to the quantum transport of carbon nanotubes with vacancies

2007 ◽  
Vol 601 (22) ◽  
pp. 5266-5269 ◽  
Author(s):  
Hiroyuki Ishii ◽  
Nobuhiko Kobayashi ◽  
Kenji Hirose
Keyword(s):  
Carbon Nanotubes ◽  
Wave Packet ◽  
Quantum Transport ◽  
Time Dependent

A comparative study of time dependent quantum mechanical wave packet evolution methods

1992 ◽  
Vol 96 (3) ◽  
pp. 2077-2084 ◽  
Author(s):  
Thanh N. Truong ◽  
John J. Tanner ◽  
Piotr Bala ◽  
J. Andrew McCammon ◽  
Donald J. Kouri ◽  
...  
Keyword(s):  
Wave Packet ◽  
Comparative Study ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Mechanical Wave ◽  
Quantum Mechanical Wave Packet

GEOMETRIC PHASES, SQUEEZED QUANTUM STATES AND GAUSSIAN WAVE PACKET STATES OF RELIC GRAVITONS

2012 ◽  
Vol 18 ◽  
pp. 13-17
Author(s):  
K. BAKKE ◽  
I. A. PEDROSA ◽  
C. FURTADO
Keyword(s):  
Wave Packet ◽  
Linear Time ◽  
Invariant Operator ◽  
Quantum States ◽  
Time Dependent ◽  
Gaussian Wave Packet ◽  
Geometric Phases ◽  
Uncertainty Product ◽  
Quantized Field ◽  
Generalized Time

In this contribution, we discuss quantum effects on relic gravitons described by the Friedmann-Robertson-Walker (FRW) spacetime background by reducing the problem to that of a generalized time-dependent harmonic oscillator, and find the corresponding Schrödinger states with the help of the dynamical invariant method. Then, by considering a quadratic time-dependent invariant operator, we show that we can obtain the geometric phases and squeezed quantum states for this system. Furthermore, we also show that we can construct Gaussian wave packet states by considering a linear time-dependent invariant operator. In both cases, we also discuss the uncertainty product for each mode of the quantized field.

Time-dependent wave packet study on trans-cis isomerization of HONO

2004 ◽  
Vol 120 (13) ◽  
pp. 6072-6084 ◽  
Author(s):  
Falk Richter ◽  
Pavel Rosmus ◽  
Fabien Gatti ◽  
Hans-Dieter Meyer
Keyword(s):  
Wave Packet ◽  
Time Dependent

Hydrogen exchange and isomerization in ortho substituted benzamides. On the question of free rotation in an N-protonated amide

1979 ◽  
Vol 57 (22) ◽  
pp. 2896-2901 ◽  
Author(s):  
Robert A. McClelland ◽  
William F. Reynolds
Keyword(s):  
Exchange Reaction ◽  
Rate Constants ◽  
Hydrogen Exchange ◽  
Isomerization Reaction ◽  
Free Rotation ◽  
Bond Rotation ◽  
Diffusion Limited ◽  
Deprotonation Reaction ◽  
Substituted Benzamides ◽  
Acid Catalyzed

Rate constants have been obtained for the acid-catalyzed N–H exchange of N-methyl, 2,N-dimethyl, and 2,4,6,N-tetramethylbenzamide and the acid-catalyzed isomerization of the three corresponding N,N-dimethylbenzamides. The ratio [Formula: see text] increases significantly with increased number of ortho methyl substituents. This is explained in terms of a suggestion of Perrin, that C—N bond rotation is not completely free in the N-protonated amide, since it must compete with a diffusion limited deprotonation reaction. The isomerization reaction, which requires such a rotation, is therefore slowed by ortho methyl substituents which hinder rotation, relative to the exchange reaction, which does not require rotation.

Sign in / Sign up

Export Citation Format

Share Document