Close‐coupling wave‐packet study of He and Ne sticking on metal surfaces

1992 ◽  
Vol 97 (9) ◽  
pp. 6792-6801 ◽  
Author(s):  
Bret Jackson
Keyword(s):  
Wave Packet ◽  
Metal Surfaces ◽  
Close Coupling

scholarly journals Diabatic approach to the close‐coupling wave packet method in reactive scattering

1996 ◽  
Vol 105 (19) ◽  
pp. 8639-8652 ◽  
Author(s):  
Stavros Caratzoulas ◽  
Bret Jackson
Keyword(s):  
Wave Packet ◽  
Reactive Scattering ◽  
Close Coupling

THE FAILURE OF CS APPROXIMATION IN QUANTUM REACTION SCATTERING WITH DOUBLE DEEP WELL: TIME-DEPENDENT CALCULATION FOR O + NH REACTION

2005 ◽  
Vol 04 (03) ◽  
pp. 857-865 ◽  
Author(s):  
DONGSHENG WANG ◽  
MINGHUI YANG ◽  
KE-LI HAN ◽  
DONGHUI ZHANG
Keyword(s):  
Wave Packet ◽  
Energy Surface ◽  
Time Dependent ◽  
Propagation Time ◽  
Title Reaction ◽  
Close Coupling ◽  
Deep Well ◽  
Deep Wells ◽  
Quantum Wave ◽  
Quantum Reaction

The present paper shows the failure of CS (centrifugal sudden or coupled states) approximation in the time-dependent (TD) quantum wave packet calculation for the exoergicity reaction O + NH on the 1A′ potential energy surface [Guadagnini, Schatz and Walch, J Chem Phys102:774 (1995)] that has double deep wells. In order to show this, total reaction probabilities and rate constants for the title reaction are presented in this study with the CS approximation and the CC (close-coupling) method, respectively. The results show that by carrying out the wave packet propagation to several picoseconds with the CC method, we can resolve all the resonance features for the title reaction and the differences between the CS and the CC become larger as J becomes larger. When J becomes larger the agreement between the CS and the CC gets progressively worse. The failure of the CS approximation can be explained with the results of double deep wells, which cause long propagation time and make the coupling of K states important.

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.

scholarly journals CLOSE COUPLING WAVE PACKET THEORY OF ATOM- DIATOM SCATTERING

1992 ◽  
Vol 41 (1) ◽  
pp. 18
Author(s):  
REN TING-QI ◽  
YANG HUAN-WANG ◽  
ZHANG YI-CI
Keyword(s):  
Wave Packet ◽  
Close Coupling

scholarly journals Ultrafast Dynamics of Electronic Resonances in Molecules Adsorbed on Metal Surfaces: A Wave Packet Propagation Approach

2021 ◽  
Vol 17 (2) ◽  
pp. 639-654
Author(s):  
Fernando Aguilar-Galindo ◽  
Andrey G. Borisov ◽  
Sergio Díaz-Tendero
Keyword(s):  
Wave Packet ◽  
Metal Surfaces ◽  
Ultrafast Dynamics
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