Three-dimensional quantum dynamics study of vibrational predissociation of HeI2 van der Waals molecule for low vibrational excitation using the time-dependent wave packet method

1997 ◽  
Vol 40 (4) ◽  
pp. 442-447
Author(s):  
Daren Guan ◽  
Xian Zhao ◽  
Conghao Deng ◽  
John Z. H. Zhang
Keyword(s):  
Wave Packet ◽  
Quantum Dynamics ◽  
Vibrational Excitation ◽  
Van Der Waals ◽  
Three Dimensional ◽  
Time Dependent ◽  
Vibrational Predissociation

QUANTUM DYNAMICS OF WAVE PACKET IN HARMONIC POTENTIAL

2005 ◽  
Vol 19 (24) ◽  
pp. 3745-3754
Author(s):  
ZHAN-NING HU ◽  
CHANG SUB KIM
Keyword(s):  
Schrödinger Equation ◽  
Wave Packet ◽  
Quantum Dynamics ◽  
Schrodinger Equation ◽  
Analytic Solution ◽  
Nonlinear Differential Equations ◽  
Time Dependent ◽  
Dimensional System ◽  
Two Dimensional ◽  
Vibrational States

In this paper, the analytic solution of the time-dependent Schrödinger equation is obtained for the wave packet in two-dimensional oscillator potential. The quantum dynamics of the wave packet is investigated based on this analytic solution. To our knowledge, this is the first time we solve, analytically and exactly this kind of time-dependent Schrödinger equation in a two-dimensional system, in which the Gaussian parameters satisfy the coupled nonlinear differential equations. The coherent states and their rotations of the system are discussed in detail. We find also that this analytic solution includes four kinds of modes of the evolutions for the wave packets: rigid, rotational, vibrational states and a combination of the rotation and vibration without spreading.

QUANTUM DYNAMICS OF THE He + Li2 INELASTIC SCATTERING

2011 ◽  
Vol 10 (03) ◽  
pp. 297-307
Author(s):  
SINAN AKPINAR ◽  
TUNAY TURMUS ◽  
SEDA SURUCU
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Quantum Dynamics ◽  
Total Angular Momentum ◽  
Collision Energy ◽  
Energy Surface ◽  
Transition Probabilities ◽  
Three Dimensional ◽  
Quantum Wave ◽  
Inelastic Reaction

In this paper, we report the results of three dimensional time dependent quantum wave packet calculations carried out for He+Li2 inelastic reaction in the collision energy range 0.43–1.18 eV. A three dimensional potential energy surface (PES) computed by Varandas was used for the dynamical calculations.1 The state to state and state to all transition probabilities for total angular momentum J = 0 have been calculated in a broad range of collision energies. Integral cross-sections and rate constants have been calculated from the wave packet transition probabilities by means of J-shifting approximation based on a capture model and a uniform J-shifting method for J > 0.

SIX-DIMENSIONAL DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF H2 ON METAL SURFACES

2005 ◽  
Vol 04 (02) ◽  
pp. 493-581 ◽  
Author(s):  
GEERT-JAN KROES ◽  
MARK F. SOMERS
Keyword(s):  
Wave Packet ◽  
Quantum Dynamics ◽  
Metal Surfaces ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Normal Incidence ◽  
Time Dependent ◽  
Dissociative Chemisorption ◽  
Generalized Gradient ◽  
Pseudo Spectral

The theory of time-dependent quantum dynamics of dissociative chemisorption of hydrogen on metal surfaces is reviewed, in the framework of electronically adiabatic scattering from static surfaces. Four implementations of the time-dependent wave packet (TDWP) method are discussed. In the direct product pseudo-spectral and the spherical harmonics pseudo-spectral methods, no use is made of the symmetry associated with the surface unit cell. This symmetry is exploited by the symmetry adapted wave packet and the symmetry adapted pseudo-spectral (SAPS) method, which are efficient for scattering at normal incidence. The SAPS method can be employed for potential energy surfaces of general form. Comparison to experiment shows that the TDWP method yields good, but not yet excellent, quantitative accuracy for dissociation of (ν = 0, j = 0) H 2 if the calculations are based on accurately fitted density functional theory calculations that are performed using the generalized gradient approximation. The influence of the molecule's vibration (rotation) is well (reasonably well) described. The theory does not yet yield quantitatively accurate results for rovibrationally inelastic scattering. The theory has helped with the interpretation of existing experimental results, for instance, by solving a parodox regarding the corrugation of Pt(111) as seen by reacting and scattering H 2. The theory has also provided some exciting new predictions, for instance, concerning where on the surface of Cu(100) H2 reacts depending on its vibrational state. Future theoretical studies of H 2 reacting on metal surfaces will likely be aimed at validating GGAs for molecule-surface interactions, and understanding trends in collisions of H 2 with complex metal surfaces.

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